5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid

C13H17N3O4 — CID 63157861

IUPAC5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2cncc(C(=O)O)c2)CCCO1
InChIInChI=1S/C13H17N3O4/c1-9-8-16(3-2-4-20-9)13(19)15-11-5-10(12(17)18)6-14-7-11/h5-7,9H,2-4,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyJOLWUCHDRAUSJL-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.42
Rot. Bonds2

About 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid

5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid (PubChem CID 63157861) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
PubChem CID63157861
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
SMILESCC1CN(C(=O)Nc2cncc(C(=O)O)c2)CCCO1
InChIInChI=1S/C13H17N3O4/c1-9-8-16(3-2-4-20-9)13(19)15-11-5-10(12(17)18)6-14-7-11/h5-7,9H,2-4,8H2,1H3,(H,15,19)(H,17,18)
InChIKeyJOLWUCHDRAUSJL-UHFFFAOYSA-N
XLogP1.42
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-ethylpiperidine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157800
5-[(4,4-dimethylazepane-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 65282409
5-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)pyridine-3-carboxylic acid
CID 66371481
5-[(2,2-dimethylmorpholine-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157892
5-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 112626767
4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62966579
5-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 81197548
5-[(4-methyl-3-oxopiperazine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 64694947
5-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]pyridine-3-carboxylic acid
CID 63978450
5-[(2-ethylpiperidine-1-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157572
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 124621858

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid (CID 63157861) is 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid is CC1CN(C(=O)Nc2cncc(C(=O)O)c2)CCCO1.
What is the InChIKey of 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid?
The InChIKey is JOLWUCHDRAUSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-8-16(3-2-4-20-9)13(19)15-11-5-10(12(17)18)6-14-7-11/h5-7,9H,2-4,8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid?
5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63157861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).