3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one

C24H21ClF2N2O4 — CID 22050817

IUPAC3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)CN(C(=O)CO)CC2
InChIInChI=1S/C24H21ClF2N2O4/c1-14-8-21(33-13-16-2-4-18(26)10-20(16)27)23(25)24(32)29(14)19-5-3-15-6-7-28(22(31)12-30)11-17(15)9-19/h2-5,8-10,30H,6-7,11-13H2,1H3
InChIKeyPYLPJDNAWIJAJF-UHFFFAOYSA-N
MW474.89 g/mol
LogP3.53
Rot. Bonds5

About 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one (PubChem CID 22050817) has the molecular formula C24H21ClF2N2O4 and a molecular weight of 474.89 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one
PubChem CID22050817
Molecular FormulaC24H21ClF2N2O4
Molecular Weight474.89 g/mol
Exact Mass474.12
IUPAC Name3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one
SMILESCc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)CN(C(=O)CO)CC2
InChIInChI=1S/C24H21ClF2N2O4/c1-14-8-21(33-13-16-2-4-18(26)10-20(16)27)23(25)24(32)29(14)19-5-3-15-6-7-28(22(31)12-30)11-17(15)9-19/h2-5,8-10,30H,6-7,11-13H2,1H3
InChIKeyPYLPJDNAWIJAJF-UHFFFAOYSA-N
XLogP3.53
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one?
The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one (CID 22050817) is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one?
The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one is Cc1cc(OCc2ccc(F)cc2F)c(Cl)c(=O)n1-c1ccc2c(c1)CN(C(=O)CO)CC2.
What is the InChIKey of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one?
The InChIKey is PYLPJDNAWIJAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O4/c1-14-8-21(33-13-16-2-4-18(26)10-20(16)27)23(25)24(32)29(14)19-5-3-15-6-7-28(22(31)12-30)11-17(15)9-19/h2-5,8-10,30H,6-7,11-13H2,1H3.
What are the key properties of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one?
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one has a molecular weight of 474.89 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-methylpyridin-2-one is sourced from PubChem (CID 22050817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).