4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid

C13H15N3O4 — CID 102891640

IUPAC4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
SMILESCN1CCCN(C(=O)c2ccnc(C(=O)O)c2)CC1=O
InChIInChI=1S/C13H15N3O4/c1-15-5-2-6-16(8-11(15)17)12(18)9-3-4-14-10(7-9)13(19)20/h3-4,7H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyDXZUBVWPEHDQBB-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.08
Rot. Bonds2

About 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid

4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid (PubChem CID 102891640) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
PubChem CID102891640
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
SMILESCN1CCCN(C(=O)c2ccnc(C(=O)O)c2)CC1=O
InChIInChI=1S/C13H15N3O4/c1-15-5-2-6-16(8-11(15)17)12(18)9-3-4-14-10(7-9)13(19)20/h3-4,7H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyDXZUBVWPEHDQBB-UHFFFAOYSA-N
XLogP0.08
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydrazinylpyridine-4-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892680
4-(4-aminopyridine-2-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102892425
4-(2-bromopyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 103755533
4-(2-fluoropyridine-4-carbonyl)-1-methylpiperazin-2-one
CID 64680303
4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119181875
4-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)pyridine-2-carboxylic acid
CID 106316266
4-(3-hydroxy-4-iodobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102978212
4-(2,3-dihydro-1H-indole-6-carbonyl)-1-methyl-1,4-diazepan-2-one
CID 102888861
4-(3-methylpiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 112700608
4-(3-amino-4-fluorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102888114
4-(3-bromo-4-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847827
4-(4-bromo-3-chlorobenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102847803

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid (CID 102891640) is 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid is CN1CCCN(C(=O)c2ccnc(C(=O)O)c2)CC1=O.
What is the InChIKey of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is DXZUBVWPEHDQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-15-5-2-6-16(8-11(15)17)12(18)9-3-4-14-10(7-9)13(19)20/h3-4,7H,2,5-6,8H2,1H3,(H,19,20).
What are the key properties of 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-oxo-1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 102891640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).