1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid

C13H17N3O3 — CID 84639195

IUPAC1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid
SMILESCN1CCCN(C(=O)CN)c2ccc(C(=O)O)cc21
InChIInChI=1S/C13H17N3O3/c1-15-5-2-6-16(12(17)8-14)10-4-3-9(13(18)19)7-11(10)15/h3-4,7H,2,5-6,8,14H2,1H3,(H,18,19)
InChIKeyGWOKZUCWZPBKHY-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.52
Rot. Bonds2

About 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid

1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid (PubChem CID 84639195) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid
PubChem CID84639195
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid
SMILESCN1CCCN(C(=O)CN)c2ccc(C(=O)O)cc21
InChIInChI=1S/C13H17N3O3/c1-15-5-2-6-16(12(17)8-14)10-4-3-9(13(18)19)7-11(10)15/h3-4,7H,2,5-6,8,14H2,1H3,(H,18,19)
InChIKeyGWOKZUCWZPBKHY-UHFFFAOYSA-N
XLogP0.52
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(5,7-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 84627523
2-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)ethanone
CID 119899727
2-amino-1-(5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 84627538
2-amino-1-(8-bromo-5,6-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
CID 84645427
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
5-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 83820018
1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-2-phenoxyethanone
CID 136526912
3-amino-1-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
CID 119899739
2-amino-1-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 18321799
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-(2-aminoacetyl)-7-bromo-5-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 84645410
2-(4-aminophenyl)-1-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)ethanone;dihydrochloride
CID 119889126

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid?
The IUPAC name of 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid (CID 84639195) is 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid.
What is the SMILES notation for 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid?
The canonical SMILES for 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid is CN1CCCN(C(=O)CN)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid?
The InChIKey is GWOKZUCWZPBKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15-5-2-6-16(12(17)8-14)10-4-3-9(13(18)19)7-11(10)15/h3-4,7H,2,5-6,8,14H2,1H3,(H,18,19).
What are the key properties of 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid?
1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-5-methyl-3,4-dihydro-2H-1,5-benzodiazepine-7-carboxylic acid is sourced from PubChem (CID 84639195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).