8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one

C25H20ClF3N2O2 — CID 46917791

IUPAC8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4ccc(C(F)(F)F)nc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C25H20ClF3N2O2/c1-2-10-31-11-9-18-12-19(13-21(26)23(18)24(31)32)17-4-6-20(7-5-17)33-15-16-3-8-22(30-14-16)25(27,28)29/h3-9,11-14H,2,10,15H2,1H3
InChIKeyGFNPOQIZCADBHS-UHFFFAOYSA-N
MW472.89 g/mol
LogP6.72
Rot. Bonds6

About 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one

8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one (PubChem CID 46917791) has the molecular formula C25H20ClF3N2O2 and a molecular weight of 472.89 g/mol. Its IUPAC name is 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one
PubChem CID46917791
Molecular FormulaC25H20ClF3N2O2
Molecular Weight472.89 g/mol
Exact Mass472.12
IUPAC Name8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one
SMILESCCCn1ccc2cc(-c3ccc(OCc4ccc(C(F)(F)F)nc4)cc3)cc(Cl)c2c1=O
InChIInChI=1S/C25H20ClF3N2O2/c1-2-10-31-11-9-18-12-19(13-21(26)23(18)24(31)32)17-4-6-20(7-5-17)33-15-16-3-8-22(30-14-16)25(27,28)29/h3-9,11-14H,2,10,15H2,1H3
InChIKeyGFNPOQIZCADBHS-UHFFFAOYSA-N
XLogP6.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.89
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one (CID 46917791) is 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one is CCCn1ccc2cc(-c3ccc(OCc4ccc(C(F)(F)F)nc4)cc3)cc(Cl)c2c1=O.
What is the InChIKey of 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one?
The InChIKey is GFNPOQIZCADBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2/c1-2-10-31-11-9-18-12-19(13-21(26)23(18)24(31)32)17-4-6-20(7-5-17)33-15-16-3-8-22(30-14-16)25(27,28)29/h3-9,11-14H,2,10,15H2,1H3.
What are the key properties of 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one?
8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one has a molecular weight of 472.89 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-propyl-6-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]isoquinolin-1-one is sourced from PubChem (CID 46917791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).