6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

C20H26F4N2O3 — CID 45159208

IUPAC6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(OCc2cccc(F)c2)CN(C(=O)CCC(F)(F)F)CC1=O
InChIInChI=1S/C20H26F4N2O3/c1-14(2)9-25-10-17(29-13-15-4-3-5-16(21)8-15)11-26(12-19(25)28)18(27)6-7-20(22,23)24/h3-5,8,14,17H,6-7,9-13H2,1-2H3
InChIKeyUVUFJWCYPVZXBF-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.38
Rot. Bonds7

About 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one

6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one (PubChem CID 45159208) has the molecular formula C20H26F4N2O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
PubChem CID45159208
Molecular FormulaC20H26F4N2O3
Molecular Weight418.43 g/mol
Exact Mass418.19
IUPAC Name6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
SMILESCC(C)CN1CC(OCc2cccc(F)c2)CN(C(=O)CCC(F)(F)F)CC1=O
InChIInChI=1S/C20H26F4N2O3/c1-14(2)9-25-10-17(29-13-15-4-3-5-16(21)8-15)11-26(12-19(25)28)18(27)6-7-20(22,23)24/h3-5,8,14,17H,6-7,9-13H2,1-2H3
InChIKeyUVUFJWCYPVZXBF-UHFFFAOYSA-N
XLogP3.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one with MolForge

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Related Compounds

(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
(6R)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234568
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234567
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45159823
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26147209
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26223405
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(3-methylphenyl)methyl]-1,4-diazepan-2-one
CID 122540039
6-[(3-fluorophenyl)methoxy]-3-oxo-4-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 122540064
6-[(2-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-methylsulfanylpropanoyl)-1,4-diazepan-2-one
CID 45162751
(6S)-1-(2-methylpropyl)-4-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-6-phenylmethoxy-1,4-diazepan-2-one
CID 26215607
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122540062
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-2-one
CID 122540090

Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one?
The IUPAC name of 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one (CID 45159208) is 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one?
The canonical SMILES for 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one is CC(C)CN1CC(OCc2cccc(F)c2)CN(C(=O)CCC(F)(F)F)CC1=O.
What is the InChIKey of 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one?
The InChIKey is UVUFJWCYPVZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F4N2O3/c1-14(2)9-25-10-17(29-13-15-4-3-5-16(21)8-15)11-26(12-19(25)28)18(27)6-7-20(22,23)24/h3-5,8,14,17H,6-7,9-13H2,1-2H3.
What are the key properties of 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one?
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one has a molecular weight of 418.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45159208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).