4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H14BrFN2O2 — CID 5083253

IUPAC4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1
InChIInChI=1S/C17H14BrFN2O2/c1-10(22)21-9-16(23)20-15-7-4-12(18)8-14(15)17(21)11-2-5-13(19)6-3-11/h2-8,17H,9H2,1H3,(H,20,23)
InChIKeyAISFVIHYFYQLFO-UHFFFAOYSA-N
MW377.21 g/mol
LogP3.48
Rot. Bonds1

About 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 5083253) has the molecular formula C17H14BrFN2O2 and a molecular weight of 377.21 g/mol. Its IUPAC name is 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID5083253
Molecular FormulaC17H14BrFN2O2
Molecular Weight377.21 g/mol
Exact Mass376.02
IUPAC Name4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1
InChIInChI=1S/C17H14BrFN2O2/c1-10(22)21-9-16(23)20-15-7-4-12(18)8-14(15)17(21)11-2-5-13(19)6-3-11/h2-8,17H,9H2,1H3,(H,20,23)
InChIKeyAISFVIHYFYQLFO-UHFFFAOYSA-N
XLogP3.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-acetyl-7-bromo-5-(4-fluorophenyl)-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 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 5083253) is 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CC(=O)N1CC(=O)Nc2ccc(Br)cc2C1c1ccc(F)cc1.
What is the InChIKey of 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is AISFVIHYFYQLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2/c1-10(22)21-9-16(23)20-15-7-4-12(18)8-14(15)17(21)11-2-5-13(19)6-3-11/h2-8,17H,9H2,1H3,(H,20,23).
What are the key properties of 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 377.21 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-7-bromo-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 5083253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).