4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one

C22H25FN2O3 — CID 56868853

IUPAC4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cccc(F)c2OC)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O3/c1-3-17-15-24(22(27)18-10-7-11-19(23)21(18)28-2)13-12-20(26)25(17)14-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3
InChIKeyXDRIQUUBQKMRQD-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.49
Rot. Bonds5

About 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one

4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one (PubChem CID 56868853) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
PubChem CID56868853
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cccc(F)c2OC)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C22H25FN2O3/c1-3-17-15-24(22(27)18-10-7-11-19(23)21(18)28-2)13-12-20(26)25(17)14-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3
InChIKeyXDRIQUUBQKMRQD-UHFFFAOYSA-N
XLogP3.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
CID 56879846
4-benzyl-3-ethyl-1-(2-hydroxy-3-methylbenzoyl)-1,4-diazepan-5-one
CID 56879731
(3R)-4-benzyl-3-ethyl-1-(2-oxo-1H-pyridine-3-carbonyl)-1,4-diazepan-5-one
CID 95559006
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
(3R)-4-benzyl-3-ethyl-1-(2-methoxyacetyl)-1,4-diazepan-5-one
CID 95554793
(3R)-4-benzyl-3-ethyl-1-(4-hydroxy-3-methoxybenzoyl)-1,4-diazepan-5-one
CID 95551973
(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95558637
(3R)-4-benzyl-3-ethyl-1-(5-methoxy-4-oxopyran-2-carbonyl)-1,4-diazepan-5-one
CID 95550234
(3R)-4-benzyl-3-ethyl-1-(1-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 95502161
1-(2,1-benzoxazole-3-carbonyl)-4-benzyl-3-ethyl-1,4-diazepan-5-one
CID 56878010

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one (CID 56868853) is 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one is CCC1CN(C(=O)c2cccc(F)c2OC)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one?
The InChIKey is XDRIQUUBQKMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-3-17-15-24(22(27)18-10-7-11-19(23)21(18)28-2)13-12-20(26)25(17)14-16-8-5-4-6-9-16/h4-11,17H,3,12-15H2,1-2H3.
What are the key properties of 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one has a molecular weight of 384.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56868853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).