1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

C22H23N3O3 — CID 56878010

IUPAC1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2onc3ccccc23)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-2-17-15-24(22(27)21-18-10-6-7-11-19(18)23-28-21)13-12-20(26)25(17)14-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3
InChIKeyMJSFHERZRJZBSY-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.48
Rot. Bonds4

About 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one

1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one (PubChem CID 56878010) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
PubChem CID56878010
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2onc3ccccc23)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H23N3O3/c1-2-17-15-24(22(27)21-18-10-6-7-11-19(18)23-28-21)13-12-20(26)25(17)14-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3
InChIKeyMJSFHERZRJZBSY-UHFFFAOYSA-N
XLogP3.48
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-benzyl-3-ethyl-1-(3-methyl-1,2-oxazole-5-carbonyl)-1,4-diazepan-5-one
CID 95435607
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
4-benzyl-3-ethyl-1-(quinoline-2-carbonyl)-1,4-diazepan-5-one
CID 56877971
4-benzyl-3-ethyl-1-(5-ethyl-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
CID 56878522
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 56863506
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
(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-(6-oxo-1H-pyridazine-3-carbonyl)-1,4-diazepan-5-one
CID 95559121
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865

Frequently Asked Questions

What is the IUPAC name of 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one (CID 56878010) is 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one is CCC1CN(C(=O)c2onc3ccccc23)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
The InChIKey is MJSFHERZRJZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-17-15-24(22(27)21-18-10-6-7-11-19(18)23-28-21)13-12-20(26)25(17)14-16-8-4-3-5-9-16/h3-11,17H,2,12-15H2,1H3.
What are the key properties of 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one?
1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one has a molecular weight of 377.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 56878010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).