8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

C22H22ClF3N2O4 — CID 90234413

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(C(F)(F)F)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H22ClF3N2O4/c1-11-7-12(2)27-20(29)15(11)9-28-5-3-14-16(22(24,25)26)8-17(19(23)18(14)21(28)30)32-13-4-6-31-10-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyUDSBCKJSTNRBSJ-CYBMUJFWSA-N
MW470.88 g/mol
LogP4.03
Rot. Bonds4

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 90234413) has the molecular formula C22H22ClF3N2O4 and a molecular weight of 470.88 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID90234413
Molecular FormulaC22H22ClF3N2O4
Molecular Weight470.88 g/mol
Exact Mass470.12
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(C(F)(F)F)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H22ClF3N2O4/c1-11-7-12(2)27-20(29)15(11)9-28-5-3-14-16(22(24,25)26)8-17(19(23)18(14)21(28)30)32-13-4-6-31-10-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyUDSBCKJSTNRBSJ-CYBMUJFWSA-N
XLogP4.03
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one (CID 90234413) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(C(F)(F)F)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is UDSBCKJSTNRBSJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22ClF3N2O4/c1-11-7-12(2)27-20(29)15(11)9-28-5-3-14-16(22(24,25)26)8-17(19(23)18(14)21(28)30)32-13-4-6-31-10-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 470.88 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-5-(trifluoromethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90234413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).