5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

C23H25Cl2F2N3O3 — CID 154827389

IUPAC5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(CO)N3CCC(F)(F)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H25Cl2F2N3O3/c1-12-7-13(2)28-21(32)16(12)9-29-5-3-14-17(24)8-15(20(25)19(14)22(29)33)18(10-31)30-6-4-23(26,27)11-30/h7-8,16,18,31H,3-6,9-11H2,1-2H3
InChIKeyVSDVABOAEJYJAH-UHFFFAOYSA-N
MW500.37 g/mol
LogP3.93
Rot. Bonds5

About 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827389) has the molecular formula C23H25Cl2F2N3O3 and a molecular weight of 500.37 g/mol. Its IUPAC name is 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827389
Molecular FormulaC23H25Cl2F2N3O3
Molecular Weight500.37 g/mol
Exact Mass499.12
IUPAC Name5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(CO)N3CCC(F)(F)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H25Cl2F2N3O3/c1-12-7-13(2)28-21(32)16(12)9-29-5-3-14-17(24)8-15(20(25)19(14)22(29)33)18(10-31)30-6-4-23(26,27)11-30/h7-8,16,18,31H,3-6,9-11H2,1-2H3
InChIKeyVSDVABOAEJYJAH-UHFFFAOYSA-N
XLogP3.93
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 154827389) is 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(CO)N3CCC(F)(F)C3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VSDVABOAEJYJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F2N3O3/c1-12-7-13(2)28-21(32)16(12)9-29-5-3-14-17(24)8-15(20(25)19(14)22(29)33)18(10-31)30-6-4-23(26,27)11-30/h7-8,16,18,31H,3-6,9-11H2,1-2H3.
What are the key properties of 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 500.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-7-[1-(3,3-difluoropyrrolidin-1-yl)-2-hydroxyethyl]-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).