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

C22H23ClF2N2O4 — CID 90233648

IUPAC8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(C(F)F)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H23ClF2N2O4/c1-11-7-12(2)26-21(28)16(11)9-27-5-3-14-15(20(24)25)8-17(19(23)18(14)22(27)29)31-13-4-6-30-10-13/h7-8,13,20H,3-6,9-10H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyXDBGQITXRFDSSB-CYBMUJFWSA-N
MW452.89 g/mol
LogP3.95
Rot. Bonds5

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

8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233648) has the molecular formula C22H23ClF2N2O4 and a molecular weight of 452.89 g/mol. Its IUPAC name is 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233648
Molecular FormulaC22H23ClF2N2O4
Molecular Weight452.89 g/mol
Exact Mass452.13
IUPAC Name8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(C(F)F)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C22H23ClF2N2O4/c1-11-7-12(2)26-21(28)16(11)9-27-5-3-14-15(20(24)25)8-17(19(23)18(14)22(27)29)31-13-4-6-30-10-13/h7-8,13,20H,3-6,9-10H2,1-2H3,(H,26,28)/t13-/m1/s1
InChIKeyXDBGQITXRFDSSB-CYBMUJFWSA-N
XLogP3.95
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233648) is 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(C(F)F)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is XDBGQITXRFDSSB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23ClF2N2O4/c1-11-7-12(2)26-21(28)16(11)9-27-5-3-14-15(20(24)25)8-17(19(23)18(14)22(27)29)31-13-4-6-30-10-13/h7-8,13,20H,3-6,9-10H2,1-2H3,(H,26,28)/t13-/m1/s1.
What are the key properties of 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 452.89 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(difluoromethyl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).