1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C23H22F3N3O — CID 42344492

IUPAC1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccc3cccnc23)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-9-2-1-5-18(20)16-29-14-13-28(12-10-21(29)30)15-19-7-3-6-17-8-4-11-27-22(17)19/h1-9,11H,10,12-16H2
InChIKeyDUZJBJCWGBVTRQ-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.49
Rot. Bonds4

About 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 42344492) has the molecular formula C23H22F3N3O and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID42344492
Molecular FormulaC23H22F3N3O
Molecular Weight413.44 g/mol
Exact Mass413.17
IUPAC Name1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccc3cccnc23)CCN1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C23H22F3N3O/c24-23(25,26)20-9-2-1-5-18(20)16-29-14-13-28(12-10-21(29)30)15-19-7-3-6-17-8-4-11-27-22(17)19/h1-9,11H,10,12-16H2
InChIKeyDUZJBJCWGBVTRQ-UHFFFAOYSA-N
XLogP4.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26327517
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26337012
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
1-[[2-[[[3-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 86979298
8-[(4-pyridin-2-ylpiperazin-1-yl)methyl]quinoline
CID 17451460
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
8-(piperazin-1-ylmethyl)quinoline;dihydrochloride
CID 82025621
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
8-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]quinoline
CID 18168047
2-pyridin-2-yl-7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136681967
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671

Frequently Asked Questions

What is the IUPAC name of 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 42344492) is 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cccc3cccnc23)CCN1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is DUZJBJCWGBVTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O/c24-23(25,26)20-9-2-1-5-18(20)16-29-14-13-28(12-10-21(29)30)15-19-7-3-6-17-8-4-11-27-22(17)19/h1-9,11H,10,12-16H2.
What are the key properties of 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 413.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42344492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).