4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one

C22H25FN2O2 — CID 56863902

IUPAC4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccc(C)c(F)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O2/c1-3-19-15-24(22(27)18-10-9-16(2)20(23)13-18)12-11-21(26)25(19)14-17-7-5-4-6-8-17/h4-10,13,19H,3,11-12,14-15H2,1-2H3
InChIKeyUCUSNZNMCALFIH-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.79
Rot. Bonds4

About 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one (PubChem CID 56863902) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
PubChem CID56863902
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2ccc(C)c(F)c2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O2/c1-3-19-15-24(22(27)18-10-9-16(2)20(23)13-18)12-11-21(26)25(19)14-17-7-5-4-6-8-17/h4-10,13,19H,3,11-12,14-15H2,1-2H3
InChIKeyUCUSNZNMCALFIH-UHFFFAOYSA-N
XLogP3.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 95545417
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
4-benzyl-3-ethyl-1-(1H-indole-6-carbonyl)-1,4-diazepan-5-one
CID 56863684
(3R)-4-benzyl-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
4-benzyl-3-ethyl-1-(5-methylpyridine-3-carbonyl)-1,4-diazepan-5-one
CID 56874142
1-(3H-benzimidazole-5-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56874277
(3S)-4-benzyl-3-ethyl-1-(2-propylpyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95559831
(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95558637
4-benzyl-3-ethyl-1-(3-methylfuran-2-carbonyl)-1,4-diazepan-5-one
CID 56880035
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
(3R)-4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
CID 95551067
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one (CID 56863902) is 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one is CCC1CN(C(=O)c2ccc(C)c(F)c2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
The InChIKey is UCUSNZNMCALFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-3-19-15-24(22(27)18-10-9-16(2)20(23)13-18)12-11-21(26)25(19)14-17-7-5-4-6-8-17/h4-10,13,19H,3,11-12,14-15H2,1-2H3.
What are the key properties of 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one has a molecular weight of 368.45 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56863902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).