1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one

C14H16N2O2 — CID 702392

IUPAC1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESC=CCN1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C14H16N2O2/c1-3-9-16-13-7-5-4-6-12(13)15(11(2)17)10-8-14(16)18/h3-7H,1,8-10H2,2H3
InChIKeyKPOKLIRNGJBGBL-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.96
Rot. Bonds2

About 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one

1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 702392) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID702392
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESC=CCN1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C14H16N2O2/c1-3-9-16-13-7-5-4-6-12(13)15(11(2)17)10-8-14(16)18/h3-7H,1,8-10H2,2H3
InChIKeyKPOKLIRNGJBGBL-UHFFFAOYSA-N
XLogP1.96
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-acetyl-5-prop-2-enyl-2,3-dihydro-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

Related Compounds

Butylacetanilide
CID 7051
N-Ethyl-N-phenylacetamide
CID 10727
Phenampromide
CID 8523
1H-1,5-Benzodiazepin-2-one, 2,3,4,5-tetrahydro-4-methyl-
CID 19868
Phenylacetylglycine Dimethylamide
CID 19536
N-Propylacetanilide
CID 17098
1,4-Dimethylquinoxaline-2,3-dione
CID 351421
1-Methyl-1,2-dihydroquinoxalin-2-one
CID 351429
2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 223771
N-Methylfentanyl
CID 527024
1-(4-Phenylpiperazin-1-yl)ethanone
CID 205876
5-acetyl-1-isopropyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 702389

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 702392) is 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one is C=CCN1C(=O)CCN(C(C)=O)c2ccccc21.
What is the InChIKey of 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is KPOKLIRNGJBGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-9-16-13-7-5-4-6-12(13)15(11(2)17)10-8-14(16)18/h3-7H,1,8-10H2,2H3.
What are the key properties of 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 244.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-prop-2-enyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 702392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).