2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one

C32H21F3N2O — CID 164511225

IUPAC2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
SMILESCc1cc(C(F)(F)F)c2cccnc2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C32H21F3N2O/c1-20-19-26(32(33,34)35)25-17-10-18-36-28(25)29(20)37-30(22-13-6-3-7-14-22)27(21-11-4-2-5-12-21)23-15-8-9-16-24(23)31(37)38/h2-19H,1H3
InChIKeySXQFNCGNEZOBLX-UHFFFAOYSA-N
MW506.53 g/mol
LogP8.20
Rot. Bonds3

About 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one

2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one (PubChem CID 164511225) has the molecular formula C32H21F3N2O and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one.

Molecular Properties

Compound Name2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
PubChem CID164511225
Molecular FormulaC32H21F3N2O
Molecular Weight506.53 g/mol
Exact Mass506.16
IUPAC Name2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one
SMILESCc1cc(C(F)(F)F)c2cccnc2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C32H21F3N2O/c1-20-19-26(32(33,34)35)25-17-10-18-36-28(25)29(20)37-30(22-13-6-3-7-14-22)27(21-11-4-2-5-12-21)23-15-8-9-16-24(23)31(37)38/h2-19H,1H3
InChIKeySXQFNCGNEZOBLX-UHFFFAOYSA-N
XLogP8.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
The IUPAC name of 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one (CID 164511225) is 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one.
What is the SMILES notation for 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
The canonical SMILES for 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one is Cc1cc(C(F)(F)F)c2cccnc2c1-n1c(-c2ccccc2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
The InChIKey is SXQFNCGNEZOBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N2O/c1-20-19-26(32(33,34)35)25-17-10-18-36-28(25)29(20)37-30(22-13-6-3-7-14-22)27(21-11-4-2-5-12-21)23-15-8-9-16-24(23)31(37)38/h2-19H,1H3.
What are the key properties of 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one?
2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one has a molecular weight of 506.53 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-5-(trifluoromethyl)quinolin-8-yl]-3,4-diphenylisoquinolin-1-one is sourced from PubChem (CID 164511225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).