(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one

C22H27N3O3 — CID 95556002

IUPAC(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)c2c(C)[nH]c(C)cc2=O)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H27N3O3/c1-4-18-14-24(22(28)21-16(3)23-15(2)12-19(21)26)11-10-20(27)25(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyKXDVIKGLPJMMHR-SFHVURJKSA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds4

About (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one

(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 95556002) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
PubChem CID95556002
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)c2c(C)[nH]c(C)cc2=O)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H27N3O3/c1-4-18-14-24(22(28)21-16(3)23-15(2)12-19(21)26)11-10-20(27)25(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,23,26)/t18-/m0/s1
InChIKeyKXDVIKGLPJMMHR-SFHVURJKSA-N
XLogP2.65
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one with MolForge

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Related Compounds

4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3R)-4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 95557958
4-benzyl-N,3-diethyl-5-oxo-1,4-diazepane-1-carboxamide
CID 56878549
(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one (CID 95556002) is (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one is CC[C@H]1CN(C(=O)c2c(C)[nH]c(C)cc2=O)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is KXDVIKGLPJMMHR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-18-14-24(22(28)21-16(3)23-15(2)12-19(21)26)11-10-20(27)25(18)13-17-8-6-5-7-9-17/h5-9,12,18H,4,10-11,13-14H2,1-3H3,(H,23,26)/t18-/m0/s1.
What are the key properties of (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one?
(3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 381.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-1-(2,6-dimethyl-4-oxo-1H-pyridine-3-carbonyl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 95556002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).