8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid

C29H20ClF3N2O4 — CID 66884276

IUPAC8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2c(Cl)cccc2cc(-c2ccc(Oc3ccccc3)cc2)n1Cc1cccnc1
InChIInChI=1S/C27H19ClN2O2.C2HF3O2/c28-24-10-4-7-21-16-25(30(27(31)26(21)24)18-19-6-5-15-29-17-19)20-11-13-23(14-12-20)32-22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-17H,18H2;(H,6,7)
InChIKeyFAVBKKSZGXIKBR-UHFFFAOYSA-N
MW552.94 g/mol
LogP7.19
Rot. Bonds5

About 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid

8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 66884276) has the molecular formula C29H20ClF3N2O4 and a molecular weight of 552.94 g/mol. Its IUPAC name is 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid
PubChem CID66884276
Molecular FormulaC29H20ClF3N2O4
Molecular Weight552.94 g/mol
Exact Mass552.11
IUPAC Name8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c2c(Cl)cccc2cc(-c2ccc(Oc3ccccc3)cc2)n1Cc1cccnc1
InChIInChI=1S/C27H19ClN2O2.C2HF3O2/c28-24-10-4-7-21-16-25(30(27(31)26(21)24)18-19-6-5-15-29-17-19)20-11-13-23(14-12-20)32-22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-17H,18H2;(H,6,7)
InChIKeyFAVBKKSZGXIKBR-UHFFFAOYSA-N
XLogP7.19
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid (CID 66884276) is 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c2c(Cl)cccc2cc(-c2ccc(Oc3ccccc3)cc2)n1Cc1cccnc1.
What is the InChIKey of 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FAVBKKSZGXIKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClN2O2.C2HF3O2/c28-24-10-4-7-21-16-25(30(27(31)26(21)24)18-19-6-5-15-29-17-19)20-11-13-23(14-12-20)32-22-8-2-1-3-9-22;3-2(4,5)1(6)7/h1-17H,18H2;(H,6,7).
What are the key properties of 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid?
8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.94 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(4-phenoxyphenyl)-2-(pyridin-3-ylmethyl)isoquinolin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66884276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).