N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide

C21H19ClN4O — CID 162665531

IUPACN-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1C2CCC1c1c(-c3ccccc3)n[nH]c1C2
InChIInChI=1S/C21H19ClN4O/c22-14-7-4-8-15(11-14)23-21(27)26-16-9-10-18(26)19-17(12-16)24-25-20(19)13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2,(H,23,27)(H,24,25)
InChIKeyHVFFITHMCCZPKF-UHFFFAOYSA-N
MW378.86 g/mol
LogP5.02
Rot. Bonds2

About N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide

N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide (PubChem CID 162665531) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide
PubChem CID162665531
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC NameN-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1C2CCC1c1c(-c3ccccc3)n[nH]c1C2
InChIInChI=1S/C21H19ClN4O/c22-14-7-4-8-15(11-14)23-21(27)26-16-9-10-18(26)19-17(12-16)24-25-20(19)13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2,(H,23,27)(H,24,25)
InChIKeyHVFFITHMCCZPKF-UHFFFAOYSA-N
XLogP5.02
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide 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 N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide (CID 162665531) is N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide is O=C(Nc1cccc(Cl)c1)N1C2CCC1c1c(-c3ccccc3)n[nH]c1C2.
What is the InChIKey of N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide?
The InChIKey is HVFFITHMCCZPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-14-7-4-8-15(11-14)23-21(27)26-16-9-10-18(26)19-17(12-16)24-25-20(19)13-5-2-1-3-6-13/h1-8,11,16,18H,9-10,12H2,(H,23,27)(H,24,25).
What are the key properties of N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide?
N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 5.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-phenyl-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxamide is sourced from PubChem (CID 162665531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).