6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one

C29H19F3N2O — CID 155234185

IUPAC6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccc(N=C(c3ccccc3)c3ccccc3)cc2ccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H19F3N2O/c30-29(31,32)23-11-14-25(15-12-23)34-18-17-22-19-24(13-16-26(22)28(34)35)33-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-19H
InChIKeySPDOIWYWHZOHTF-UHFFFAOYSA-N
MW468.48 g/mol
LogP7.18
Rot. Bonds4

About 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one

6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (PubChem CID 155234185) has the molecular formula C29H19F3N2O and a molecular weight of 468.48 g/mol. Its IUPAC name is 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
PubChem CID155234185
Molecular FormulaC29H19F3N2O
Molecular Weight468.48 g/mol
Exact Mass468.14
IUPAC Name6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one
SMILESO=c1c2ccc(N=C(c3ccccc3)c3ccccc3)cc2ccn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H19F3N2O/c30-29(31,32)23-11-14-25(15-12-23)34-18-17-22-19-24(13-16-26(22)28(34)35)33-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-19H
InChIKeySPDOIWYWHZOHTF-UHFFFAOYSA-N
XLogP7.18
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The IUPAC name of 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one (CID 155234185) is 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one.
What is the SMILES notation for 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The canonical SMILES for 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is O=c1c2ccc(N=C(c3ccccc3)c3ccccc3)cc2ccn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
The InChIKey is SPDOIWYWHZOHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N2O/c30-29(31,32)23-11-14-25(15-12-23)34-18-17-22-19-24(13-16-26(22)28(34)35)33-27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-19H.
What are the key properties of 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one?
6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one has a molecular weight of 468.48 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]isoquinolin-1-one is sourced from PubChem (CID 155234185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).