4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid

C13H16N2O3 — CID 113332352

IUPAC4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
SMILESCC(C)C1CNc2cccc(C(=O)O)c2NC1=O
InChIInChI=1S/C13H16N2O3/c1-7(2)9-6-14-10-5-3-4-8(13(17)18)11(10)15-12(9)16/h3-5,7,9,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVVYHMQZHNIINGX-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.02
Rot. Bonds2

About 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid

4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid (PubChem CID 113332352) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
PubChem CID113332352
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
SMILESCC(C)C1CNc2cccc(C(=O)O)c2NC1=O
InChIInChI=1S/C13H16N2O3/c1-7(2)9-6-14-10-5-3-4-8(13(17)18)11(10)15-12(9)16/h3-5,7,9,14H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVVYHMQZHNIINGX-UHFFFAOYSA-N
XLogP2.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 82007664
3,3-dimethyl-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115095893
2-(2-carboxyethyl)-3-oxo-2,4-dihydro-1H-quinoxaline-5-carboxylic acid
CID 115544023
3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84623047
(3R)-3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 125041401
3-methyl-2,3-dihydro-1H-indole-7-carboxylic acid
CID 117204169
2-methyl-3,4-dihydro-2H-1,4-benzothiazine-8-carboxylic acid
CID 115096444
2-methyl-3-oxo-4H-1,4-benzoxazine-5-carboxylic acid
CID 82275003
3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 113393567
(2R,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551922
(2S,3R)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551920
(2R,3S)-2,3-dimethyl-1,2,3,4-tetrahydroquinoxaline-5-carboxylic acid
CID 42551926

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The IUPAC name of 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid (CID 113332352) is 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid.
What is the SMILES notation for 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The canonical SMILES for 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid is CC(C)C1CNc2cccc(C(=O)O)c2NC1=O.
What is the InChIKey of 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
The InChIKey is VVYHMQZHNIINGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-7(2)9-6-14-10-5-3-4-8(13(17)18)11(10)15-12(9)16/h3-5,7,9,14H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid?
4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid is sourced from PubChem (CID 113332352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).