1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

C24H28F3N3O4 — CID 45160134

IUPAC1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1CC(OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2ccncc2)CC1=O
InChIInChI=1S/C24H28F3N3O4/c1-17(2)30-14-21(33-16-19-3-6-20(7-4-19)34-24(25,26)27)13-29(15-23(30)32)22(31)8-5-18-9-11-28-12-10-18/h3-4,6-7,9-12,17,21H,5,8,13-16H2,1-2H3
InChIKeyHJQAHKBQZSEQOL-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.58
Rot. Bonds8

About 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one

1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (PubChem CID 45160134) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
PubChem CID45160134
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
SMILESCC(C)N1CC(OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2ccncc2)CC1=O
InChIInChI=1S/C24H28F3N3O4/c1-17(2)30-14-21(33-16-19-3-6-20(7-4-19)34-24(25,26)27)13-29(15-23(30)32)22(31)8-5-18-9-11-28-12-10-18/h3-4,6-7,9-12,17,21H,5,8,13-16H2,1-2H3
InChIKeyHJQAHKBQZSEQOL-UHFFFAOYSA-N
XLogP3.58
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-propan-2-yl-4-(pyrazine-2-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 45162664
(6R)-1-propan-2-yl-4-(1,3-thiazole-5-carbonyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26136489
(6R)-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26134284
(6R)-1-propan-2-yl-4-(pyridin-3-ylmethyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26228502
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
(6S)-4-[[5-(hydroxymethyl)furan-2-yl]methyl]-1-propan-2-yl-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one
CID 26141579
(6S)-6-[(3,5-dimethoxyphenyl)methoxy]-1-propan-2-yl-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26221312
(6R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
CID 26143337
(6S)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(4-fluorophenyl)methoxy]-1-propan-2-yl-1,4-diazepan-2-one
CID 26143336
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
6-[(3,5-dimethoxyphenyl)methoxy]-4-[3-(2-ethylimidazol-1-yl)propanoyl]-1-propan-2-yl-1,4-diazepan-2-one
CID 45161788
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The IUPAC name of 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one (CID 45160134) is 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one.
What is the SMILES notation for 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The canonical SMILES for 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is CC(C)N1CC(OCc2ccc(OC(F)(F)F)cc2)CN(C(=O)CCc2ccncc2)CC1=O.
What is the InChIKey of 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
The InChIKey is HJQAHKBQZSEQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-17(2)30-14-21(33-16-19-3-6-20(7-4-19)34-24(25,26)27)13-29(15-23(30)32)22(31)8-5-18-9-11-28-12-10-18/h3-4,6-7,9-12,17,21H,5,8,13-16H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one?
1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one has a molecular weight of 479.50 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(3-pyridin-4-ylpropanoyl)-6-[[4-(trifluoromethoxy)phenyl]methoxy]-1,4-diazepan-2-one is sourced from PubChem (CID 45160134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).