(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one

C21H31N3O2 — CID 95556771

IUPAC(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
SMILESCC[C@H]1CN(CC(=O)N2CCCCC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H31N3O2/c1-2-19-16-22(17-21(26)23-12-7-4-8-13-23)14-11-20(25)24(19)15-18-9-5-3-6-10-18/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3/t19-/m0/s1
InChIKeyOMMZUKVTCOLRDR-IBGZPJMESA-N
MW357.50 g/mol
LogP2.51
Rot. Bonds5

About (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one

(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one (PubChem CID 95556771) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
PubChem CID95556771
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
SMILESCC[C@H]1CN(CC(=O)N2CCCCC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H31N3O2/c1-2-19-16-22(17-21(26)23-12-7-4-8-13-23)14-11-20(25)24(19)15-18-9-5-3-6-10-18/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3/t19-/m0/s1
InChIKeyOMMZUKVTCOLRDR-IBGZPJMESA-N
XLogP2.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
4-benzyl-3-ethyl-1-[2-(tetrazol-1-yl)acetyl]-1,4-diazepan-5-one
CID 56866890
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
(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
4-benzyl-3-ethyl-1-(2-imidazol-1-ylacetyl)-1,4-diazepan-5-one
CID 56864113
4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
CID 56862102
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(5aS,8aS)-5-benzyl-7-(2-oxo-2-piperidin-1-ylethyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819072

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one (CID 95556771) is (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one is CC[C@H]1CN(CC(=O)N2CCCCC2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
The InChIKey is OMMZUKVTCOLRDR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-19-16-22(17-21(26)23-12-7-4-8-13-23)14-11-20(25)24(19)15-18-9-5-3-6-10-18/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one?
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one has a molecular weight of 357.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95556771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).