(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

C14H19N3O2 — CID 92620963

IUPAC(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C14H19N3O2/c1-11(18)17-8-7-16(2)14(19)12(10-17)9-13-5-3-4-6-15-13/h3-6,12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyRDTYZCCRMAEVAD-LBPRGKRZSA-N
MW261.32 g/mol
LogP0.56
Rot. Bonds2

About (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one

(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 92620963) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID92620963
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccn2)C1
InChIInChI=1S/C14H19N3O2/c1-11(18)17-8-7-16(2)14(19)12(10-17)9-13-5-3-4-6-15-13/h3-6,12H,7-10H2,1-2H3/t12-/m0/s1
InChIKeyRDTYZCCRMAEVAD-LBPRGKRZSA-N
XLogP0.56
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dimethyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 110252027
(6R)-1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92618985
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
CID 110252038
(6R)-4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
CID 92618976
(6R)-1-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92618988
1-[(6R)-4-[(4-chlorophenyl)methyl]-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95815349
1-[4-[(3R,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 97024454
8-methyl-2-(3-pyridin-2-ylpropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50961999
1-[4-[(3S,4S)-4-methyl-1-(2-pyridin-2-ylethyl)pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100870915
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
1-[4-acetyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110252415

Frequently Asked Questions

What is the IUPAC name of (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one (CID 92620963) is (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is CC(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccn2)C1.
What is the InChIKey of (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is RDTYZCCRMAEVAD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-11(18)17-8-7-16(2)14(19)12(10-17)9-13-5-3-4-6-15-13/h3-6,12H,7-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one?
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 261.32 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 92620963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).