8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one

C23H19F6NO2 — CID 11442425

IUPAC8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one
SMILESCC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O
InChIInChI=1S/C23H19F6NO2/c1-13-19-6-3-14-10-17(5-7-20(14)30(19)9-8-21(13)31)32-12-15-2-4-16(22(24,25)26)11-18(15)23(27,28)29/h2,4-5,7,10-11H,3,6,8-9,12H2,1H3
InChIKeyGZZGVGWKGYSXEJ-UHFFFAOYSA-N
MW455.40 g/mol
LogP6.30
Rot. Bonds3

About 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one

8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one (PubChem CID 11442425) has the molecular formula C23H19F6NO2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one.

Molecular Properties

Compound Name8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one
PubChem CID11442425
Molecular FormulaC23H19F6NO2
Molecular Weight455.40 g/mol
Exact Mass455.13
IUPAC Name8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one
SMILESCC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O
InChIInChI=1S/C23H19F6NO2/c1-13-19-6-3-14-10-17(5-7-20(14)30(19)9-8-21(13)31)32-12-15-2-4-16(22(24,25)26)11-18(15)23(27,28)29/h2,4-5,7,10-11H,3,6,8-9,12H2,1H3
InChIKeyGZZGVGWKGYSXEJ-UHFFFAOYSA-N
XLogP6.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one?
The IUPAC name of 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one (CID 11442425) is 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one.
What is the SMILES notation for 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one?
The canonical SMILES for 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one is CC1=C2CCc3cc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)ccc3N2CCC1=O.
What is the InChIKey of 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one?
The InChIKey is GZZGVGWKGYSXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6NO2/c1-13-19-6-3-14-10-17(5-7-20(14)30(19)9-8-21(13)31)32-12-15-2-4-16(22(24,25)26)11-18(15)23(27,28)29/h2,4-5,7,10-11H,3,6,8-9,12H2,1H3.
What are the key properties of 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one?
8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one has a molecular weight of 455.40 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-4-methyl-1,2,5,6-tetrahydrobenzo[f]quinolizin-3-one is sourced from PubChem (CID 11442425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).