![(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one structure](/static/products/131/131614-47-6.png)
(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
TL;DR: (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one (CAS 131614-47-6) is a chemical compound with molecular formula C25H27F3N2O4 and molecular weight 476.19 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-[[(2R)-pyrrolidin-2-yl]methyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
Also Known As: (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one, (3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-{[(2R)-pyrrolidin-2-yl]methyl}-6-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-3-yl acetate, 2H-1-Benzazepin-2-one, 3-(acetyloxy)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-1-(2-pyrrolidinylmethyl)-6-(trifluoromethyl)-, [3R-[1(R*),3I+/-,4I+/-]]-
| Molecular Formula | C25H27F3N2O4 |
|---|---|
| Molecular Weight | 476.19 g/mol |
| LogP | 4.0706 |
| Topological Polar Surface Area | 67.87 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 476.1923 |
| Heavy Atoms | 34 |
| Complexity | 1049.1166 |
Chemical Identifiers
| CAS Number | 131614-47-6 |
|---|---|
| SMILES | CC(=O)O[C@@H]1[C@@H](CC2=C(C=CC=C2N(C1=O)C[C@H]3CCCN3)C(F)(F)F)C4=CC=C(C=C4)OC |
Product Overview
(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one (CAS 131614-47-6), with molecular formula C25H27F3N2O4 and molecular weight 476.19 g/mol. IUPAC: [(3R,4S)-4-(4-methoxyphenyl)-2-oxo-1-[[(2R)-pyrrolidin-2-yl]methyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
Chemical Property Profile of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
Property Insights of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
The XLogP value of 4.0706 indicates that (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.87 Ų falls within the moderate polarity range, balancing permeability and solubility for (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one. Following Lipinski's Rule of Five, (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one?
The CAS number of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one is 131614-47-6.
What is the molecular formula of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one?
The molecular formula of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one is C25H27F3N2O4.
What is the molecular weight of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one?
The molecular weight of (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one is 476.19 g/mol.
Where can I buy (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one?
You can request a quote for (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one?
Yes, KEHONG BIO provides custom synthesis services for (3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.