3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid

C13H15ClN2O3 — CID 84643022

IUPAC3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCc1c(Cl)ccc2c1N(CCC(=O)O)CCC(=O)N2
InChIInChI=1S/C13H15ClN2O3/c1-8-9(14)2-3-10-13(8)16(7-5-12(18)19)6-4-11(17)15-10/h2-3H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyLMKTWDFRJGYVRI-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.27
Rot. Bonds3

About 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid

3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid (PubChem CID 84643022) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
PubChem CID84643022
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
SMILESCc1c(Cl)ccc2c1N(CCC(=O)O)CCC(=O)N2
InChIInChI=1S/C13H15ClN2O3/c1-8-9(14)2-3-10-13(8)16(7-5-12(18)19)6-4-11(17)15-10/h2-3H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyLMKTWDFRJGYVRI-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
3-(2,4-dioxo-1,3-diazinan-1-yl)propanoic acid
CID 13085943
5-(2-aminoethyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627563
2-(7-chloro-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)acetic acid
CID 84641017
2-(6-chloro-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)acetic acid
CID 84635462
5-(3-aminopropyl)-6,7-dimethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84632917
3-(6-chloro-7-methyl-2,3-dioxoindol-1-yl)propanoic acid
CID 84640537
3-(8-bromo-6-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84646217
3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641470
3-(7-amino-2,3-dihydroindol-1-yl)propanoic acid
CID 114456211
5-(2-aminoethyl)-6-ethyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 84627546
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-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
The IUPAC name of 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid (CID 84643022) is 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid.
What is the SMILES notation for 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
The canonical SMILES for 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid is Cc1c(Cl)ccc2c1N(CCC(=O)O)CCC(=O)N2.
What is the InChIKey of 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
The InChIKey is LMKTWDFRJGYVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-8-9(14)2-3-10-13(8)16(7-5-12(18)19)6-4-11(17)15-10/h2-3H,4-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid?
3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid has a molecular weight of 282.73 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-6-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid is sourced from PubChem (CID 84643022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).