1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

C18H18F3N3O — CID 24733228

IUPAC1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1Cc1c(F)cc(F)cc1F
InChIInChI=1S/C18H18F3N3O/c19-14-8-16(20)15(17(21)9-14)12-24-7-6-23(5-3-18(24)25)11-13-2-1-4-22-10-13/h1-2,4,8-10H,3,5-7,11-12H2
InChIKeySDHHGICCUXBCMS-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.73
Rot. Bonds4

About 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one

1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one (PubChem CID 24733228) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
PubChem CID24733228
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1Cc1c(F)cc(F)cc1F
InChIInChI=1S/C18H18F3N3O/c19-14-8-16(20)15(17(21)9-14)12-24-7-6-23(5-3-18(24)25)11-13-2-1-4-22-10-13/h1-2,4,8-10H,3,5-7,11-12H2
InChIKeySDHHGICCUXBCMS-UHFFFAOYSA-N
XLogP2.73
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24732998
1-[(2-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
CID 56904232
1-[(3,5-difluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 24733239
N-(3,4-difluorophenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108549
1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
CID 24733242
1-[4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl]pyrrolidin-2-one
CID 74236287
1-[(3-fluorophenyl)methyl]-9-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131663162
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-[(2,6-difluorophenyl)methyl]-4-ethyl-1,4-diazepan-5-one
CID 42383329
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24733018
4-(pyridin-3-ylmethyl)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,4-diazepan-5-one
CID 118757422

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one (CID 24733228) is 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cccnc2)CCN1Cc1c(F)cc(F)cc1F.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is SDHHGICCUXBCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-14-8-16(20)15(17(21)9-14)12-24-7-6-23(5-3-18(24)25)11-13-2-1-4-22-10-13/h1-2,4,8-10H,3,5-7,11-12H2.
What are the key properties of 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one?
1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 349.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).