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

C23H22Cl2FN3O4 — CID 154827400

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(F)=C3CN(C(=O)CO)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H22Cl2FN3O4/c1-11-5-12(2)27-22(32)16(11)9-28-4-3-14-17(24)6-15(20(25)19(14)23(28)33)21(26)13-7-29(8-13)18(31)10-30/h5-6,16,30H,3-4,7-10H2,1-2H3
InChIKeyIVGRGBSQBOIHLF-UHFFFAOYSA-N
MW494.35 g/mol
LogP3.07
Rot. Bonds4

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)azetidin-3-ylidene]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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827400) has the molecular formula C23H22Cl2FN3O4 and a molecular weight of 494.35 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)azetidin-3-ylidene]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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827400
Molecular FormulaC23H22Cl2FN3O4
Molecular Weight494.35 g/mol
Exact Mass493.10
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(F)=C3CN(C(=O)CO)C3)c(Cl)c2C1=O
InChIInChI=1S/C23H22Cl2FN3O4/c1-11-5-12(2)27-22(32)16(11)9-28-4-3-14-17(24)6-15(20(25)19(14)23(28)33)21(26)13-7-29(8-13)18(31)10-30/h5-6,16,30H,3-4,7-10H2,1-2H3
InChIKeyIVGRGBSQBOIHLF-UHFFFAOYSA-N
XLogP3.07
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 53.07
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)azetidin-3-ylidene]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)azetidin-3-ylidene]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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one (CID 154827400) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)azetidin-3-ylidene]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)azetidin-3-ylidene]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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(F)=C3CN(C(=O)CO)C3)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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IVGRGBSQBOIHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O4/c1-11-5-12(2)27-22(32)16(11)9-28-4-3-14-17(24)6-15(20(25)19(14)23(28)33)21(26)13-7-29(8-13)18(31)10-30/h5-6,16,30H,3-4,7-10H2,1-2H3.
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)azetidin-3-ylidene]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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 494.35 g/mol, XLogP of 3.07, 4 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)azetidin-3-ylidene]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).