7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C17H16ClN5 — CID 13359830

IUPAC7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nn(C)c2c1C(c1ccccc1Cl)=NCc1ncc(C)n1-2
InChIInChI=1S/C17H16ClN5/c1-10-8-19-14-9-20-16(12-6-4-5-7-13(12)18)15-11(2)21-22(3)17(15)23(10)14/h4-8H,9H2,1-3H3
InChIKeyPUGIHPGXHDBLJM-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.23
Rot. Bonds1

About 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 13359830) has the molecular formula C17H16ClN5 and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID13359830
Molecular FormulaC17H16ClN5
Molecular Weight325.80 g/mol
Exact Mass325.11
IUPAC Name7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCc1nn(C)c2c1C(c1ccccc1Cl)=NCc1ncc(C)n1-2
InChIInChI=1S/C17H16ClN5/c1-10-8-19-14-9-20-16(12-6-4-5-7-13(12)18)15-11(2)21-22(3)17(15)23(10)14/h4-8H,9H2,1-3H3
InChIKeyPUGIHPGXHDBLJM-UHFFFAOYSA-N
XLogP3.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 13359830) is 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is Cc1nn(C)c2c1C(c1ccccc1Cl)=NCc1ncc(C)n1-2.
What is the InChIKey of 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is PUGIHPGXHDBLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5/c1-10-8-19-14-9-20-16(12-6-4-5-7-13(12)18)15-11(2)21-22(3)17(15)23(10)14/h4-8H,9H2,1-3H3.
What are the key properties of 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 325.80 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-3,5,13-trimethyl-1,3,4,8,11-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 13359830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).