4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H20N2O4 — CID 5020025

IUPAC4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C24H20N2O4/c1-15-7-9-19-18(11-15)23(16-5-3-2-4-6-16)26(13-22(27)25-19)24(28)17-8-10-20-21(12-17)30-14-29-20/h2-12,23H,13-14H2,1H3,(H,25,27)
InChIKeySMNZJQGHSJPLLG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.91
Rot. Bonds2

About 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 5020025) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID5020025
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C24H20N2O4/c1-15-7-9-19-18(11-15)23(16-5-3-2-4-6-16)26(13-22(27)25-19)24(28)17-8-10-20-21(12-17)30-14-29-20/h2-12,23H,13-14H2,1H3,(H,25,27)
InChIKeySMNZJQGHSJPLLG-UHFFFAOYSA-N
XLogP3.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(5R)-4-benzoyl-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1070338
4-(3,4-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4535026
(5R)-7-methyl-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990461
(5R)-4-(3,5-dimethylbenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990476
4-(3,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 3644051
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5S)-4-(4-benzoylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159627
(5S)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537356
(5R)-7-bromo-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 27537358
(5R)-7-fluoro-4-(3-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160090
(5R)-7-methyl-4-(4-morpholin-4-ylsulfonylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6991457
(5S)-4-(2,2-dimethylpropanoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6935138

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 5020025) is 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is SMNZJQGHSJPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-15-7-9-19-18(11-15)23(16-5-3-2-4-6-16)26(13-22(27)25-19)24(28)17-8-10-20-21(12-17)30-14-29-20/h2-12,23H,13-14H2,1H3,(H,25,27).
What are the key properties of 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 400.43 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5020025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).