4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one

C12H15N3O2 — CID 62896067

IUPAC4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cn1
InChIInChI=1S/C12H15N3O2/c1-9-3-4-10(7-14-9)12(17)15-6-2-5-13-11(16)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,13,16)
InChIKeyDIGQRVGRPSZXNU-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.35
Rot. Bonds1

About 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one

4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one (PubChem CID 62896067) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
PubChem CID62896067
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cn1
InChIInChI=1S/C12H15N3O2/c1-9-3-4-10(7-14-9)12(17)15-6-2-5-13-11(16)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,13,16)
InChIKeyDIGQRVGRPSZXNU-UHFFFAOYSA-N
XLogP0.35
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-(dimethylamino)pyridine-3-carbonyl]-1,4-diazepan-2-one
CID 62896061
4-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
(6-methyl-3-pyridinyl)-piperazin-1-ylmethanone
CID 16787061
4-[4-(4-hydroxypiperidin-1-yl)benzoyl]-1,4-diazepan-2-one
CID 166218709
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-(2,6-dimethylbenzoyl)-1,4-diazepan-2-one
CID 113258340
4-(pyrazine-2-carbonyl)-1,4-diazepan-2-one
CID 62896264
[4-(3-oxo-1,4-diazepane-1-carbonyl)phenyl]urea
CID 62896644
4-(3-bromo-5-methylbenzoyl)-1,4-diazepan-2-one
CID 113460792
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483
4-(4-amino-3-chlorobenzoyl)-1,4-diazepan-2-one
CID 65364125
4-(4-sulfanylbenzoyl)piperazin-2-one
CID 107021530

Frequently Asked Questions

What is the IUPAC name of 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one (CID 62896067) is 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one is Cc1ccc(C(=O)N2CCCNC(=O)C2)cn1.
What is the InChIKey of 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one?
The InChIKey is DIGQRVGRPSZXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-9-3-4-10(7-14-9)12(17)15-6-2-5-13-11(16)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,13,16).
What are the key properties of 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one?
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one has a molecular weight of 233.27 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).