2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile
TL;DR: 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile (CAS 500102-33-0) is a chemical compound with molecular formula C21H18FN5 and molecular weight 359.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile
Also Known As: 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile, 2-amino-4-(3-fluorophenyl)-10-methyl-4,4a,5,6,7,8-hexahydro-3H-5,8-epiminobenzo[7]annulene-1,3,3-tricarbonitrile
| Molecular Formula | C21H18FN5 |
|---|---|
| Molecular Weight | 359.15 g/mol |
| LogP | 2.71184 |
| Topological Polar Surface Area | 100.63 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 1 |
| Exact Mass | 359.15463 |
| Heavy Atoms | 27 |
| Complexity | 988.6239 |
Chemical Identifiers
| CAS Number | 500102-33-0 |
|---|---|
| SMILES | CN1C2CCC1C3C(C(C(=C(C3=C2)C#N)N)(C#N)C#N)C4=CC(=CC=C4)F |
Product Overview
2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile (CAS 500102-33-0), with molecular formula C21H18FN5 and molecular weight 359.15 g/mol. IUPAC: 5-amino-3-(3-fluorophenyl)-12-methyl-12-azatricyclo[7.2.1.02,7]dodeca-5,7-diene-4,4,6-tricarbonitrile.
Chemical Property Profile of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile
Property Insights of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile
The XLogP value of 2.71184 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile. The TPSA of 100.63 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile. Following Lipinski's Rule of Five, 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-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 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile?
The CAS number of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile is 500102-33-0.
What is the molecular formula of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile?
The molecular formula of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile is C21H18FN5.
What is the molecular weight of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile?
The molecular weight of 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile is 359.15 g/mol.
Where can I buy 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile?
You can request a quote for 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-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 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-Amino-4-(3-fluorophenyl)-4,4a,5,6,7,8-hexahydro-10-methyl-3H-benzocyclohepten-5,8-imine-1,3,3-tricarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.