(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one

C19H26N2O2 — CID 95402573

IUPAC(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)C2CCC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H26N2O2/c1-2-17-14-20(19(23)16-9-6-10-16)12-11-18(22)21(17)13-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t17-/m0/s1
InChIKeyJSPHATKBZJGZHR-KRWDZBQOSA-N
MW314.43 g/mol
LogP2.83
Rot. Bonds4

About (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one

(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 95402573) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
PubChem CID95402573
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
SMILESCC[C@H]1CN(C(=O)C2CCC2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C19H26N2O2/c1-2-17-14-20(19(23)16-9-6-10-16)12-11-18(22)21(17)13-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t17-/m0/s1
InChIKeyJSPHATKBZJGZHR-KRWDZBQOSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(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
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
2-[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N-cyclopentyl-2-oxoacetamide
CID 95401387
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
CID 56879846
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one (CID 95402573) is (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one is CC[C@H]1CN(C(=O)C2CCC2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is JSPHATKBZJGZHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-2-17-14-20(19(23)16-9-6-10-16)12-11-18(22)21(17)13-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one?
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 314.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 95402573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).