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

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Related Compounds

3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641470
3-(2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 13085943
1-(2-aminoethyl)-6,8-dimethyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84627555
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84646211
1-(2-aminoethyl)-6-bromo-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84644485
3-(6,8-dimethyl-2,3,4,5-tetrahydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84633195
3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643022
1-(2-aminoethyl)-6-chloro-8-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 84635071
2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84641017
3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]piperazin-1-yl]propanoic acid
CID 171800397

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).