3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid

C13H15BrN2O3 — CID 84646217

IUPAC3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCc1cc(Br)cc2c1NC(=O)CCN2CCC(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-8-6-9(14)7-10-13(8)15-11(17)2-4-16(10)5-3-12(18)19/h6-7H,2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyBOFMKZGYOHYTBC-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.38
Rot. Bonds3

About 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid

3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid (PubChem CID 84646217) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
PubChem CID84646217
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
SMILESCc1cc(Br)cc2c1NC(=O)CCN2CCC(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-8-6-9(14)7-10-13(8)15-11(17)2-4-16(10)5-3-12(18)19/h6-7H,2-5H2,1H3,(H,15,17)(H,18,19)
InChIKeyBOFMKZGYOHYTBC-UHFFFAOYSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid 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-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
The IUPAC name of 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid (CID 84646217) is 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid.
What is the SMILES notation for 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
The canonical SMILES for 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid is Cc1cc(Br)cc2c1NC(=O)CCN2CCC(=O)O.
What is the InChIKey of 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
The InChIKey is BOFMKZGYOHYTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-6-9(14)7-10-13(8)15-11(17)2-4-16(10)5-3-12(18)19/h6-7H,2-5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid?
3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid is sourced from PubChem (CID 84646217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).