3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C16H22N2O2 — CID 65365688

IUPAC3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(C)C(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C16H22N2O2/c1-4-7-11(2)16(20)18-10-13-8-5-6-9-14(13)17-15(19)12(18)3/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,17,19)
InChIKeyDEHYZOYFWSOASN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.79
Rot. Bonds3

About 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365688) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365688
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(C)C(=O)N1Cc2ccccc2NC(=O)C1C
InChIInChI=1S/C16H22N2O2/c1-4-7-11(2)16(20)18-10-13-8-5-6-9-14(13)17-15(19)12(18)3/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,17,19)
InChIKeyDEHYZOYFWSOASN-UHFFFAOYSA-N
XLogP2.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-4-(2-methylpentanoyl)-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 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365688) is 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCC(C)C(=O)N1Cc2ccccc2NC(=O)C1C.
What is the InChIKey of 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is DEHYZOYFWSOASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-7-11(2)16(20)18-10-13-8-5-6-9-14(13)17-15(19)12(18)3/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,17,19).
What are the key properties of 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 274.36 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).