(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C25H23FN2O2 — CID 2057674

IUPAC(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(C)c(C)c1)CC(=O)N2
InChIInChI=1S/C25H23FN2O2/c1-15-4-11-22-21(12-15)24(18-7-9-20(26)10-8-18)28(14-23(29)27-22)25(30)19-6-5-16(2)17(3)13-19/h4-13,24H,14H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyXPRUYNOPJZAKMR-DEOSSOPVSA-N
MW402.47 g/mol
LogP4.93
Rot. Bonds2

About (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2057674) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2057674
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(C)c(C)c1)CC(=O)N2
InChIInChI=1S/C25H23FN2O2/c1-15-4-11-22-21(12-15)24(18-7-9-20(26)10-8-18)28(14-23(29)27-22)25(30)19-6-5-16(2)17(3)13-19/h4-13,24H,14H2,1-3H3,(H,27,29)/t24-/m0/s1
InChIKeyXPRUYNOPJZAKMR-DEOSSOPVSA-N
XLogP4.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-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

Frequently Asked Questions

What is the IUPAC name of (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2057674) is (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(C)c(C)c1)CC(=O)N2.
What is the InChIKey of (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is XPRUYNOPJZAKMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-15-4-11-22-21(12-15)24(18-7-9-20(26)10-8-18)28(14-23(29)27-22)25(30)19-6-5-16(2)17(3)13-19/h4-13,24H,14H2,1-3H3,(H,27,29)/t24-/m0/s1.
What are the key properties of (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 402.47 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(3,4-dimethylbenzoyl)-5-(4-fluorophenyl)-7-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2057674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).