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

C25H28Cl2FN3O4 — CID 154827367

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(F)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O
InChIInChI=1S/C25H28Cl2FN3O4/c1-13-9-14(2)29-24(34)18(13)11-31-8-5-16-19(26)10-17(22(27)21(16)25(31)35)23(28)15-3-6-30(7-4-15)20(33)12-32/h9-10,15,18,23,32H,3-8,11-12H2,1-2H3
InChIKeyLFFMCPTUWPJVFW-UHFFFAOYSA-N
MW524.42 g/mol
LogP3.80
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827367) has the molecular formula C25H28Cl2FN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827367
Molecular FormulaC25H28Cl2FN3O4
Molecular Weight524.42 g/mol
Exact Mass523.14
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(F)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O
InChIInChI=1S/C25H28Cl2FN3O4/c1-13-9-14(2)29-24(34)18(13)11-31-8-5-16-19(26)10-17(22(27)21(16)25(31)35)23(28)15-3-6-30(7-4-15)20(33)12-32/h9-10,15,18,23,32H,3-8,11-12H2,1-2H3
InChIKeyLFFMCPTUWPJVFW-UHFFFAOYSA-N
XLogP3.80
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-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-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 154827367) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(F)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is LFFMCPTUWPJVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O4/c1-13-9-14(2)29-24(34)18(13)11-31-8-5-16-19(26)10-17(22(27)21(16)25(31)35)23(28)15-3-6-30(7-4-15)20(33)12-32/h9-10,15,18,23,32H,3-8,11-12H2,1-2H3.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 524.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).