8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

C23H26ClF2N3O3 — CID 90233661

IUPAC8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC4CCN(CC(F)F)C4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H26ClF2N3O3/c1-13-9-14(2)27-22(30)17(13)11-29-8-5-15-3-4-18(21(24)20(15)23(29)31)32-16-6-7-28(10-16)12-19(25)26/h3-4,9,16,19H,5-8,10-12H2,1-2H3,(H,27,30)
InChIKeyHIZWIZFLWMWQHQ-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.56
Rot. Bonds6

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

8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 90233661) has the molecular formula C23H26ClF2N3O3 and a molecular weight of 465.93 g/mol. Its IUPAC name is 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID90233661
Molecular FormulaC23H26ClF2N3O3
Molecular Weight465.93 g/mol
Exact Mass465.16
IUPAC Name8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC4CCN(CC(F)F)C4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H26ClF2N3O3/c1-13-9-14(2)27-22(30)17(13)11-29-8-5-15-3-4-18(21(24)20(15)23(29)31)32-16-6-7-28(10-16)12-19(25)26/h3-4,9,16,19H,5-8,10-12H2,1-2H3,(H,27,30)
InChIKeyHIZWIZFLWMWQHQ-UHFFFAOYSA-N
XLogP3.56
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 90233661) is 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC4CCN(CC(F)F)C4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HIZWIZFLWMWQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N3O3/c1-13-9-14(2)27-22(30)17(13)11-29-8-5-15-3-4-18(21(24)20(15)23(29)31)32-16-6-7-28(10-16)12-19(25)26/h3-4,9,16,19H,5-8,10-12H2,1-2H3,(H,27,30).
What are the key properties of 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 465.93 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxy-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).