![(4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile structure](/static/products/459/459783-72-3.png)
(4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
TL;DR: (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile (CAS 459783-72-3) is a chemical compound with molecular formula C21H17F2N5 and molecular weight 377.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R,3R)-5-amino-3-(2,6-difluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
Also Known As: (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile, (2R,3R)-5-Amino-3-(2,6-difluoro-phenyl)-12-methyl-12-aza-tricyclo[7.2.1.0*2,7*]dodeca-5,7-diene-4,4, 6-tricarbonitrile
| Molecular Formula | C21H17F2N5 |
|---|---|
| Molecular Weight | 377.15 g/mol |
| LogP | 2.85094 |
| Topological Polar Surface Area | 100.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 377.1452 |
| Heavy Atoms | 28 |
| Complexity | 1017.77496 |
Chemical Identifiers
| CAS Number | 459783-72-3 |
|---|---|
| SMILES | CN1C2CCC1[C@@H]3[C@H](C(C(=C(C3=C2)C#N)N)(C#N)C#N)C4=C(C=CC=C4F)F |
Product Overview
(4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile (CAS 459783-72-3), with molecular formula C21H17F2N5 and molecular weight 377.15 g/mol. IUPAC: (2R,3R)-5-amino-3-(2,6-difluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.
Chemical Property Profile of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
Property Insights of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
The XLogP value of 2.85094 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile. The TPSA of 100.63 Ų falls within the moderate polarity range, balancing permeability and solubility for (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile. Following Lipinski's Rule of Five, (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile 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 (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile?
The CAS number of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile is 459783-72-3.
What is the molecular formula of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile?
The molecular formula of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile is C21H17F2N5.
What is the molecular weight of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile?
The molecular weight of (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile is 377.15 g/mol.
Where can I buy (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile?
You can request a quote for (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for (4R,4aR)-2-amino-4-(2,6-difluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.