4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

C11H13N3O3 — CID 65363741

IUPAC4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESO=C1CN(c2ccnc(C(=O)O)c2)CCCN1
InChIInChI=1S/C11H13N3O3/c15-10-7-14(5-1-3-13-10)8-2-4-12-9(6-8)11(16)17/h2,4,6H,1,3,5,7H2,(H,13,15)(H,16,17)
InChIKeyHAWBHJDLCKMJPT-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.11
Rot. Bonds2

About 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid (PubChem CID 65363741) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
PubChem CID65363741
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESO=C1CN(c2ccnc(C(=O)O)c2)CCCN1
InChIInChI=1S/C11H13N3O3/c15-10-7-14(5-1-3-13-10)8-2-4-12-9(6-8)11(16)17/h2,4,6H,1,3,5,7H2,(H,13,15)(H,16,17)
InChIKeyHAWBHJDLCKMJPT-UHFFFAOYSA-N
XLogP0.11
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-chloro-4-pyridinyl)-1,4-diazepan-2-one
CID 103756757
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 61402818
6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
CID 114219796
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568485
5-chloro-6-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
CID 65363492
N-(2,2-dimethyl-1-phenylpropyl)-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide
CID 166218398
4-[2-(aminomethyl)-4-pyridinyl]piperazin-2-one
CID 62925510
4-(2-aminopyrimidin-4-yl)-1,4-diazepan-2-one
CID 80842304
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyridine-2-carboxylic acid
CID 66371853
1-(3-oxo-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106767184
N-(4-cyclopropyl-1,2,4-triazol-3-yl)-4-(3-oxopiperazin-1-yl)pyridine-2-carboxamide
CID 154736412
2-fluoro-4-(3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 113295932

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid (CID 65363741) is 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid is O=C1CN(c2ccnc(C(=O)O)c2)CCCN1.
What is the InChIKey of 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The InChIKey is HAWBHJDLCKMJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-10-7-14(5-1-3-13-10)8-2-4-12-9(6-8)11(16)17/h2,4,6H,1,3,5,7H2,(H,13,15)(H,16,17).
What are the key properties of 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 65363741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).