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

C18H25F3N2O — CID 56862102

IUPAC4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
SMILESCCC1CN(CCCC(F)(F)F)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H25F3N2O/c1-2-16-14-22(11-6-10-18(19,20)21)12-9-17(24)23(16)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyFEPDDOZZSABGNH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.84
Rot. Bonds6

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

4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one (PubChem CID 56862102) has the molecular formula C18H25F3N2O and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
PubChem CID56862102
Molecular FormulaC18H25F3N2O
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one
SMILESCCC1CN(CCCC(F)(F)F)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H25F3N2O/c1-2-16-14-22(11-6-10-18(19,20)21)12-9-17(24)23(16)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyFEPDDOZZSABGNH-UHFFFAOYSA-N
XLogP3.84
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-3-ethyl-1-[3-(4-methylpyrazol-1-yl)propyl]-1,4-diazepan-5-one
CID 56869740
4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
CID 56868649
(3S)-4-benzyl-3-ethyl-1-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 95555143
4-benzyl-3-ethyl-1-(pyridin-3-ylmethyl)-1,4-diazepan-5-one
CID 56875104
(3S)-4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 95556771
2-[(3R)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 95444816
3-[[(3S)-4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 95552289
4-benzyl-3-ethyl-1-[(2-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-5-one
CID 56866352
(3R)-4-benzyl-1-[(2-butyl-1H-imidazol-5-yl)methyl]-3-ethyl-1,4-diazepan-5-one
CID 95402715
(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
4-benzyl-1-[2-(dimethylamino)acetyl]-3-ethyl-1,4-diazepan-5-one
CID 56871600

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one (CID 56862102) is 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one is CCC1CN(CCCC(F)(F)F)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
The InChIKey is FEPDDOZZSABGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O/c1-2-16-14-22(11-6-10-18(19,20)21)12-9-17(24)23(16)13-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3.
What are the key properties of 4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one?
4-benzyl-3-ethyl-1-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one has a molecular weight of 342.40 g/mol, XLogP of 3.84, 6 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-(4,4,4-trifluorobutyl)-1,4-diazepan-5-one is sourced from PubChem (CID 56862102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).