(3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one

C22H24N2O — CID 98265555

IUPAC(3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
SMILESCc1cc2c(cc1C)N(Cc1ccccc1C)C(=O)[C@@H]1CCCC1=N2
InChIInChI=1S/C22H24N2O/c1-14-7-4-5-8-17(14)13-24-21-12-16(3)15(2)11-20(21)23-19-10-6-9-18(19)22(24)25/h4-5,7-8,11-12,18H,6,9-10,13H2,1-3H3/t18-/m1/s1
InChIKeyYGUWKMRLJRVAJW-GOSISDBHSA-N
MW332.45 g/mol
LogP5.03
Rot. Bonds2

About (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one

(3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (PubChem CID 98265555) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name(3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
PubChem CID98265555
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
SMILESCc1cc2c(cc1C)N(Cc1ccccc1C)C(=O)[C@@H]1CCCC1=N2
InChIInChI=1S/C22H24N2O/c1-14-7-4-5-8-17(14)13-24-21-12-16(3)15(2)11-20(21)23-19-10-6-9-18(19)22(24)25/h4-5,7-8,11-12,18H,6,9-10,13H2,1-3H3/t18-/m1/s1
InChIKeyYGUWKMRLJRVAJW-GOSISDBHSA-N
XLogP5.03
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one 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 (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The IUPAC name of (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one (CID 98265555) is (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one.
What is the SMILES notation for (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The canonical SMILES for (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one is Cc1cc2c(cc1C)N(Cc1ccccc1C)C(=O)[C@@H]1CCCC1=N2.
What is the InChIKey of (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
The InChIKey is YGUWKMRLJRVAJW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24N2O/c1-14-7-4-5-8-17(14)13-24-21-12-16(3)15(2)11-20(21)23-19-10-6-9-18(19)22(24)25/h4-5,7-8,11-12,18H,6,9-10,13H2,1-3H3/t18-/m1/s1.
What are the key properties of (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one?
(3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one has a molecular weight of 332.45 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7,8-dimethyl-5-[(2-methylphenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one is sourced from PubChem (CID 98265555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).