3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid

C16H19N3O4 — CID 154783594

IUPAC3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESO=C1CN(C(=O)NC2CC(C(=O)O)c3ccccc32)CCCN1
InChIInChI=1S/C16H19N3O4/c20-14-9-19(7-3-6-17-14)16(23)18-13-8-12(15(21)22)10-4-1-2-5-11(10)13/h1-2,4-5,12-13H,3,6-9H2,(H,17,20)(H,18,23)(H,21,22)
InChIKeyRHXDMXIFXQZDBE-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.83
Rot. Bonds2

About 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid

3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid (PubChem CID 154783594) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid
PubChem CID154783594
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid
SMILESO=C1CN(C(=O)NC2CC(C(=O)O)c3ccccc32)CCCN1
InChIInChI=1S/C16H19N3O4/c20-14-9-19(7-3-6-17-14)16(23)18-13-8-12(15(21)22)10-4-1-2-5-11(10)13/h1-2,4-5,12-13H,3,6-9H2,(H,17,20)(H,18,23)(H,21,22)
InChIKeyRHXDMXIFXQZDBE-UHFFFAOYSA-N
XLogP0.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2-phenylacetic acid
CID 104899074
N-[2-[(2R)-1-benzylpiperidin-2-yl]ethyl]-3-oxo-1,4-diazepane-1-carboxamide
CID 126453267
1-methyl-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 82765079
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899
2-fluoro-6-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363746
4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
CID 62898319
4-(3-phenyl-2-sulfanylpropanoyl)-1,4-diazepan-2-one
CID 107031205
N-[(4S)-2-oxo-3,4-dihydro-1H-quinolin-4-yl]pyrrolidine-1-carboxamide
CID 126449547
5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]pentanoic acid
CID 65363801
4-(4-phenoxybutanoyl)-1,4-diazepan-2-one
CID 29257758
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
N-cycloheptyl-3-oxopiperazine-1-carboxamide
CID 119103460

Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The IUPAC name of 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid (CID 154783594) is 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid.
What is the SMILES notation for 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The canonical SMILES for 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid is O=C1CN(C(=O)NC2CC(C(=O)O)c3ccccc32)CCCN1.
What is the InChIKey of 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
The InChIKey is RHXDMXIFXQZDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-14-9-19(7-3-6-17-14)16(23)18-13-8-12(15(21)22)10-4-1-2-5-11(10)13/h1-2,4-5,12-13H,3,6-9H2,(H,17,20)(H,18,23)(H,21,22).
What are the key properties of 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid?
3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 0.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1,4-diazepane-1-carbonyl)amino]-2,3-dihydro-1H-indene-1-carboxylic acid is sourced from PubChem (CID 154783594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).