6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C20H16ClF3N2O2 — CID 23156777

IUPAC6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2cc(Cl)c(N3CCOCC3)cc12
InChIInChI=1S/C20H16ClF3N2O2/c21-16-9-12-10-17(13-3-1-2-4-15(13)20(22,23)24)25-19(27)14(12)11-18(16)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2,(H,25,27)
InChIKeyWKWLNSJICLKMSA-UHFFFAOYSA-N
MW408.81 g/mol
LogP4.70
Rot. Bonds2

About 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 23156777) has the molecular formula C20H16ClF3N2O2 and a molecular weight of 408.81 g/mol. Its IUPAC name is 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID23156777
Molecular FormulaC20H16ClF3N2O2
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(-c2ccccc2C(F)(F)F)cc2cc(Cl)c(N3CCOCC3)cc12
InChIInChI=1S/C20H16ClF3N2O2/c21-16-9-12-10-17(13-3-1-2-4-15(13)20(22,23)24)25-19(27)14(12)11-18(16)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2,(H,25,27)
InChIKeyWKWLNSJICLKMSA-UHFFFAOYSA-N
XLogP4.70
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 23156777) is 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is O=c1[nH]c(-c2ccccc2C(F)(F)F)cc2cc(Cl)c(N3CCOCC3)cc12.
What is the InChIKey of 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is WKWLNSJICLKMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N2O2/c21-16-9-12-10-17(13-3-1-2-4-15(13)20(22,23)24)25-19(27)14(12)11-18(16)26-5-7-28-8-6-26/h1-4,9-11H,5-8H2,(H,25,27).
What are the key properties of 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 408.81 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-morpholin-4-yl-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 23156777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).