3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-
TL;DR: 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- (CAS 99423-87-7) is a chemical compound with molecular formula C17H22ClN3O and molecular weight 319.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(10S,13S)-13-(chloromethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one
Also Known As: 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-, (2S,5S)-5-(chloromethyl)-1-methyl-2-(propan-2-yl)-1,2,4,5,6,8-hexahydro-3H-[1,4]diazonino[7,6,5-cd]indol-3-one, (2S,5S)-5-(Chloromethyl)-1-methyl-2-(propan-2-yl)-2,5,6,8-tetrahydro-1H-[1,4]diazonino[7,6,5-cd]indol-3-ol, 5-(Chloromethyl)-1-methyl-2-(propan-2-yl)-2,5,6,8-tetrahydro-1H-[1,4]diazonino[7,6,5-cd]indol-3-ol
| Molecular Formula | C17H22ClN3O |
|---|---|
| Molecular Weight | 319.15 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 48.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 319.14514 |
| Heavy Atoms | 22 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 99423-87-7 |
|---|---|
| SMILES | CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C2C(=CC=C3)N1C)CCl |
| InChIKey | WHXNRRREEYJVKZ-LRDDRELGSA-N |
Product Overview
3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- (CAS 99423-87-7), with molecular formula C17H22ClN3O and molecular weight 319.15 g/mol. IUPAC: (10S,13S)-13-(chloromethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4(15),5,7-tetraen-11-one.
Chemical Property Profile of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-
Property Insights of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-
The XLogP value of 3.6 indicates that 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 48.1 Ų, 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- has 2 hydrogen bond donor(s) and 2 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 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-?
The CAS number of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- is 99423-87-7.
What is the molecular formula of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-?
The molecular formula of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- is C17H22ClN3O.
What is the molecular weight of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-?
The molecular weight of 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- is 319.15 g/mol.
Where can I buy 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-?
You can request a quote for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))-?
Yes, KEHONG BIO provides custom synthesis services for 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 5-(chloromethyl)-1,2,4,5,6,8-hexahydro-2-(1-methylethyl)-, (2S-(2R*,5R*))- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.