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

C18H19F3N4O — CID 24732998

IUPAC1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)16-4-3-15(11-23-16)13-25-9-8-24(7-5-17(25)26)12-14-2-1-6-22-10-14/h1-4,6,10-11H,5,7-9,12-13H2
InChIKeyBOHSZWQXGAVXQN-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.73
Rot. Bonds4

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

1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one (PubChem CID 24732998) has the molecular formula C18H19F3N4O and a molecular weight of 364.37 g/mol. Its IUPAC name is 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
PubChem CID24732998
Molecular FormulaC18H19F3N4O
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccnc2)CCN1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H19F3N4O/c19-18(20,21)16-4-3-15(11-23-16)13-25-9-8-24(7-5-17(25)26)12-14-2-1-6-22-10-14/h1-4,6,10-11H,5,7-9,12-13H2
InChIKeyBOHSZWQXGAVXQN-UHFFFAOYSA-N
XLogP2.73
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Gsk-334429
CID 11452311
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(pyridin-2-ylmethyl)-1,4-diazepan-2-one
CID 23646451
2-Phenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
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2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(4-methyl-pyridin-2-ylmethyl)-acetamide
CID 9954289
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-butyryl)-piperazin-1-yl]-acetonitrile
CID 10364589
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
1-[4-(13,14-Difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14554146
N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 78426670
2,2,3,3-tetrafluoro-N,N'-bis(2-pyridinylmethyl)succinamide
CID 2164897
2,2-Dimethyl-1-[4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 56675904
1-[4-[[2-Fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 56676130

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one (CID 24732998) is 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cccnc2)CCN1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
The InChIKey is BOHSZWQXGAVXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O/c19-18(20,21)16-4-3-15(11-23-16)13-25-9-8-24(7-5-17(25)26)12-14-2-1-6-22-10-14/h1-4,6,10-11H,5,7-9,12-13H2.
What are the key properties of 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one has a molecular weight of 364.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-3-ylmethyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24732998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).