1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one

C12H16N4O2 — CID 62998473

IUPAC1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCNc1ccc(C(=O)N2CCNC(=O)CC2)cn1
InChIInChI=1S/C12H16N4O2/c1-13-10-3-2-9(8-15-10)12(18)16-6-4-11(17)14-5-7-16/h2-3,8H,4-7H2,1H3,(H,13,15)(H,14,17)
InChIKeySTZDKDZEABTZRS-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.09
Rot. Bonds2

About 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one

1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 62998473) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
PubChem CID62998473
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
SMILESCNc1ccc(C(=O)N2CCNC(=O)CC2)cn1
InChIInChI=1S/C12H16N4O2/c1-13-10-3-2-9(8-15-10)12(18)16-6-4-11(17)14-5-7-16/h2-3,8H,4-7H2,1H3,(H,13,15)(H,14,17)
InChIKeySTZDKDZEABTZRS-UHFFFAOYSA-N
XLogP0.09
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-azaspiro[4.5]decan-8-yl-[6-(methylamino)-3-pyridinyl]methanone
CID 63161967
1-[6-methyl-4-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one
CID 81241104
1-(4-aminobenzoyl)-1,4-diazepan-5-one
CID 63003560
1-(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)-1,4-diazepan-5-one
CID 62046071
1-(1H-pyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 62045064
1-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-5-one
CID 110727928
1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 55025671
1-(3-amino-4-methylbenzoyl)-1,4-diazepan-5-one
CID 63003194
1-(2-chloropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 60708067
1-(pyrazine-2-carbonyl)-1,4-diazepan-5-one
CID 62046605
1-(2-fluoropyridine-3-carbonyl)-1,4-diazepan-5-one
CID 114037699
1-(3,5-dichloro-4-methoxybenzoyl)-1,4-diazepan-5-one
CID 62047124

Frequently Asked Questions

What is the IUPAC name of 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one (CID 62998473) is 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one is CNc1ccc(C(=O)N2CCNC(=O)CC2)cn1.
What is the InChIKey of 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is STZDKDZEABTZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-13-10-3-2-9(8-15-10)12(18)16-6-4-11(17)14-5-7-16/h2-3,8H,4-7H2,1H3,(H,13,15)(H,14,17).
What are the key properties of 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one?
1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 248.29 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(methylamino)pyridine-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 62998473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).