4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one

C21H22ClFN2O2 — CID 56879846

IUPAC4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cccc(Cl)c2F)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H22ClFN2O2/c1-2-16-14-24(21(27)17-9-6-10-18(22)20(17)23)12-11-19(26)25(16)13-15-7-4-3-5-8-15/h3-10,16H,2,11-14H2,1H3
InChIKeyHFLIZSWEZSLORJ-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.13
Rot. Bonds4

About 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one

4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one (PubChem CID 56879846) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
PubChem CID56879846
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC Name4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one
SMILESCCC1CN(C(=O)c2cccc(Cl)c2F)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C21H22ClFN2O2/c1-2-16-14-24(21(27)17-9-6-10-18(22)20(17)23)12-11-19(26)25(16)13-15-7-4-3-5-8-15/h3-10,16H,2,11-14H2,1H3
InChIKeyHFLIZSWEZSLORJ-UHFFFAOYSA-N
XLogP4.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-3-ethyl-1-(3-fluoro-2-methoxybenzoyl)-1,4-diazepan-5-one
CID 56868853
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-(quinoline-8-carbonyl)-1,4-diazepan-5-one
CID 56881216
4-benzyl-3-ethyl-1-(1H-pyrrole-2-carbonyl)-1,4-diazepan-5-one
CID 56874335
4-benzyl-3-ethyl-1-(3-fluoro-4-methylbenzoyl)-1,4-diazepan-5-one
CID 56863902
4-benzyl-3-ethyl-1-[2-(methylamino)acetyl]-1,4-diazepan-5-one
CID 56874749
(3S)-4-benzyl-1-(cyclobutanecarbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95402573
(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-1-(2-chloropyridine-4-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95550865
(3R)-4-benzyl-1-(3,5-difluoropyridine-2-carbonyl)-3-ethyl-1,4-diazepan-5-one
CID 95558637

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one (CID 56879846) is 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one is CCC1CN(C(=O)c2cccc(Cl)c2F)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one?
The InChIKey is HFLIZSWEZSLORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-2-16-14-24(21(27)17-9-6-10-18(22)20(17)23)12-11-19(26)25(16)13-15-7-4-3-5-8-15/h3-10,16H,2,11-14H2,1H3.
What are the key properties of 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one?
4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one has a molecular weight of 388.87 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3-chloro-2-fluorobenzoyl)-3-ethyl-1,4-diazepan-5-one is sourced from PubChem (CID 56879846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).