1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one

C25H28F3N3O4 — CID 45162409

IUPAC1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(OCc2cccnc2)CN1CC1CCOCC1
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)21-5-1-4-20(11-21)24(33)31-15-22(35-17-19-3-2-8-29-12-19)14-30(23(32)16-31)13-18-6-9-34-10-7-18/h1-5,8,11-12,18,22H,6-7,9-10,13-17H2
InChIKeyVKJYNSUSLNHUSP-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.40
Rot. Bonds6

About 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one

1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one (PubChem CID 45162409) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
PubChem CID45162409
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC Name1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(OCc2cccnc2)CN1CC1CCOCC1
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)21-5-1-4-20(11-21)24(33)31-15-22(35-17-19-3-2-8-29-12-19)14-30(23(32)16-31)13-18-6-9-34-10-7-18/h1-5,8,11-12,18,22H,6-7,9-10,13-17H2
InChIKeyVKJYNSUSLNHUSP-UHFFFAOYSA-N
XLogP3.40
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one with MolForge

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Related Compounds

US9840501, Example 55
CID 118484365
US9840501, Example 35
CID 118484436
2-(4-{2-[(3-Fluorophenyl)methoxy]ethyl}piperidine-1-carbonyl)pyridine
CID 53150648
3-[({1-[3-(2-Fluorophenyl)propanoyl]-3-piperidinyl}oxy)methyl]pyridine
CID 70712461
4-Oxo-1-phenyl-4-[4-(3-pyridinylmethoxy)-1-piperidinyl]-1-butanone
CID 70777067
1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethanamine
CID 72856878
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(3-fluorophenyl)methanone
CID 97458408
[(7R,8aS)-7-(pyridin-3-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(4-fluorophenyl)methanone
CID 98777103
6-(Benzyloxy)-4-[methoxy(phenyl)acetyl]-1-(3-pyridinylmethyl)-1,4-diazepan-2-one
CID 45159461
6-(Benzyloxy)-1-cyclohexyl-4-(2-pyridinylcarbonyl)-1,4-diazepan-2-one
CID 45165290
3-Pyridin-3-yl-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]propan-1-one
CID 46100223
[2-[[3-(Trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 46100229

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one?
The IUPAC name of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one (CID 45162409) is 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(OCc2cccnc2)CN1CC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one?
The InChIKey is VKJYNSUSLNHUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c26-25(27,28)21-5-1-4-20(11-21)24(33)31-15-22(35-17-19-3-2-8-29-12-19)14-30(23(32)16-31)13-18-6-9-34-10-7-18/h1-5,8,11-12,18,22H,6-7,9-10,13-17H2.
What are the key properties of 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one?
1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one has a molecular weight of 491.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-6-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 45162409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).