8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one

C50H40Cl5F6N5O12 — CID 158739144

IUPAC8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(F)c[nH]c(=O)c2c1Cl.COc1ccc2c(c1Cl)C(=O)NC(O)C2(F)F.COc1ccc2c(c1Cl)C(=O)NC(O)C2F.COc1ccc2c(c1Cl)C(=O)NCC2(F)F.COc1ccc2cc[nH]c(=O)c2c1Cl
InChIInChI=1S/C10H8ClF2NO3.C10H8ClF2NO2.C10H9ClFNO3.C10H7ClFNO2.C10H8ClNO2/c1-17-5-3-2-4-6(7(5)11)8(15)14-9(16)10(4,12)13;1-16-6-3-2-5-7(8(6)11)9(15)14-4-10(5,12)13;1-16-5-3-2-4-6(7(5)11)9(14)13-10(15)8(4)12;1-15-7-3-2-5-6(12)4-13-10(14)8(5)9(7)11;1-14-7-3-2-6-4-5-12-10(13)8(6)9(7)11/h2-3,9,16H,1H3,(H,14,15);2-3H,4H2,1H3,(H,14,15);2-3,8,10,15H,1H3,(H,13,14);2-4H,1H3,(H,13,14);2-5H,1H3,(H,12,13)
InChIKeyIMBHCCPFGAWLIM-UHFFFAOYSA-N
MW1194.15 g/mol
LogP9.63
Rot. Bonds5

About 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one

8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one (PubChem CID 158739144) has the molecular formula C50H40Cl5F6N5O12 and a molecular weight of 1194.15 g/mol. Its IUPAC name is 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one
PubChem CID158739144
Molecular FormulaC50H40Cl5F6N5O12
Molecular Weight1194.15 g/mol
Exact Mass1191.10
IUPAC Name8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one
SMILESCOc1ccc2c(F)c[nH]c(=O)c2c1Cl.COc1ccc2c(c1Cl)C(=O)NC(O)C2(F)F.COc1ccc2c(c1Cl)C(=O)NC(O)C2F.COc1ccc2c(c1Cl)C(=O)NCC2(F)F.COc1ccc2cc[nH]c(=O)c2c1Cl
InChIInChI=1S/C10H8ClF2NO3.C10H8ClF2NO2.C10H9ClFNO3.C10H7ClFNO2.C10H8ClNO2/c1-17-5-3-2-4-6(7(5)11)8(15)14-9(16)10(4,12)13;1-16-6-3-2-5-7(8(6)11)9(15)14-4-10(5,12)13;1-16-5-3-2-4-6(7(5)11)9(14)13-10(15)8(4)12;1-15-7-3-2-5-6(12)4-13-10(14)8(5)9(7)11;1-14-7-3-2-6-4-5-12-10(13)8(6)9(7)11/h2-3,9,16H,1H3,(H,14,15);2-3H,4H2,1H3,(H,14,15);2-3,8,10,15H,1H3,(H,13,14);2-4H,1H3,(H,13,14);2-5H,1H3,(H,12,13)
InChIKeyIMBHCCPFGAWLIM-UHFFFAOYSA-N
XLogP9.63
TPSA239.63 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001194.15
LogP ≤ 59.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one
CID 129410873
8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one
CID 90246113
4-(2-chloro-6-fluoro-3-methoxyphenyl)piperidine
CID 84802229
7,8-difluoro-2H-isoquinolin-1-one
CID 101190154
2-[4-[5-chloro-2-(2-fluoroethoxy)phenyl]-5-methoxy-2-oxo-1H-pyridin-3-yl]-3-(1,4-dioxan-2-yl)propanoic acid
CID 126650872
2-(2-fluoro-6-methoxyphenyl)-4-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-6H-1,6-naphthyridin-5-one
CID 164883062
4-[[8-fluoro-2-hydroxy-5-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2,3-dihydroisoindol-1-one
CID 68680205
8-fluoro-5-methyl-2H-isoquinolin-1-one
CID 114517488
7-fluoro-5-methoxy-2H-isoquinolin-1-one
CID 71742702
6-fluoro-4-methoxy-2H-isoquinolin-1-one
CID 86683190
7-chloro-4-methoxy-2H-isoquinolin-1-one
CID 22250200
5-chloro-6-methoxyspiro[2,4-dihydro-1H-quinoline-3,1'-cyclopropane]-4-carboxylic acid
CID 82625270

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one (CID 158739144) is 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one is COc1ccc2c(F)c[nH]c(=O)c2c1Cl.COc1ccc2c(c1Cl)C(=O)NC(O)C2(F)F.COc1ccc2c(c1Cl)C(=O)NC(O)C2F.COc1ccc2c(c1Cl)C(=O)NCC2(F)F.COc1ccc2cc[nH]c(=O)c2c1Cl.
What is the InChIKey of 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one?
The InChIKey is IMBHCCPFGAWLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2NO3.C10H8ClF2NO2.C10H9ClFNO3.C10H7ClFNO2.C10H8ClNO2/c1-17-5-3-2-4-6(7(5)11)8(15)14-9(16)10(4,12)13;1-16-6-3-2-5-7(8(6)11)9(15)14-4-10(5,12)13;1-16-5-3-2-4-6(7(5)11)9(14)13-10(15)8(4)12;1-15-7-3-2-5-6(12)4-13-10(14)8(5)9(7)11;1-14-7-3-2-6-4-5-12-10(13)8(6)9(7)11/h2-3,9,16H,1H3,(H,14,15);2-3H,4H2,1H3,(H,14,15);2-3,8,10,15H,1H3,(H,13,14);2-4H,1H3,(H,13,14);2-5H,1H3,(H,12,13).
What are the key properties of 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one?
8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one has a molecular weight of 1194.15 g/mol, XLogP of 9.63, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4,4-difluoro-7-methoxy-2,3-dihydroisoquinolin-1-one;8-chloro-4-fluoro-3-hydroxy-7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;8-chloro-4-fluoro-7-methoxy-2H-isoquinolin-1-one;8-chloro-7-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 158739144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).