1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene

C35H30ClN — CID 174546961

IUPAC1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene
SMILESC1=Cc2ccccc2CC=N1.CC1=c2ccc3c(c2CCC1)CC=c1cc(-c2ccccc2Cl)ccc1=3
InChIInChI=1S/C25H21Cl.C10H9N/c1-16-5-4-7-22-19(16)13-14-23-20-11-9-18(15-17(20)10-12-24(22)23)21-6-2-3-8-25(21)26;1-2-4-10-6-8-11-7-5-9(10)3-1/h2-3,6,8-11,13-15H,4-5,7,12H2,1H3;1-5,7-8H,6H2
InChIKeyDOPGSGAIZIXZQK-UHFFFAOYSA-N
MW500.09 g/mol
LogP7.42
Rot. Bonds1

About 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene

1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene (PubChem CID 174546961) has the molecular formula C35H30ClN and a molecular weight of 500.09 g/mol. Its IUPAC name is 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene
PubChem CID174546961
Molecular FormulaC35H30ClN
Molecular Weight500.09 g/mol
Exact Mass499.21
IUPAC Name1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene
SMILESC1=Cc2ccccc2CC=N1.CC1=c2ccc3c(c2CCC1)CC=c1cc(-c2ccccc2Cl)ccc1=3
InChIInChI=1S/C25H21Cl.C10H9N/c1-16-5-4-7-22-19(16)13-14-23-20-11-9-18(15-17(20)10-12-24(22)23)21-6-2-3-8-25(21)26;1-2-4-10-6-8-11-7-5-9(10)3-1/h2-3,6,8-11,13-15H,4-5,7,12H2,1H3;1-5,7-8H,6H2
InChIKeyDOPGSGAIZIXZQK-UHFFFAOYSA-N
XLogP7.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.09
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene 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 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
The IUPAC name of 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene (CID 174546961) is 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene is C1=Cc2ccccc2CC=N1.CC1=c2ccc3c(c2CCC1)CC=c1cc(-c2ccccc2Cl)ccc1=3.
What is the InChIKey of 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
The InChIKey is DOPGSGAIZIXZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl.C10H9N/c1-16-5-4-7-22-19(16)13-14-23-20-11-9-18(15-17(20)10-12-24(22)23)21-6-2-3-8-25(21)26;1-2-4-10-6-8-11-7-5-9(10)3-1/h2-3,6,8-11,13-15H,4-5,7,12H2,1H3;1-5,7-8H,6H2.
What are the key properties of 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene?
1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene has a molecular weight of 500.09 g/mol, XLogP of 7.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3-benzazepine;8-(2-chlorophenyl)-1-methyl-2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174546961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).