3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid

C13H15BrN2O3 — CID 84646211

IUPAC3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-15-10-3-2-9(14)8-11(10)16(6-4-12(15)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyXMXYQUBZROOGOK-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.10
Rot. Bonds3

About 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid

3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84646211) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84646211
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCN1C(=O)CCN(CCC(=O)O)c2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3/c1-15-10-3-2-9(14)8-11(10)16(6-4-12(15)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyXMXYQUBZROOGOK-UHFFFAOYSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84633049
3-(7-cyano-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641869
6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one
CID 117030471
4-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)butanoic acid
CID 117031059
2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetic acid
CID 117031057
1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84645410
3-(6,8-difluoro-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid
CID 84643392
3-(6-fluoro-5-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-1-yl)propanoic acid
CID 84640168
3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84646217
6-bromo-1-methyl-4-(2-methylpropyl)-3H-quinoxalin-2-one
CID 117006407
6-bromo-4-butyl-1-methyl-3H-quinoxalin-2-one
CID 117006406
4-(6-bromo-4-methyl-2-oxo-3H-quinoxalin-1-yl)butanoic acid
CID 117031007

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid (CID 84646211) is 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid is CN1C(=O)CCN(CCC(=O)O)c2cc(Br)ccc21.
What is the InChIKey of 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is XMXYQUBZROOGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-15-10-3-2-9(14)8-11(10)16(6-4-12(15)17)7-5-13(18)19/h2-3,8H,4-7H2,1H3,(H,18,19).
What are the key properties of 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid?
3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 327.18 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84646211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).