(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one

C10H8ClF2NO3 — CID 129410873

IUPAC(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N[C@H](O)C2(F)F
InChIInChI=1S/C10H8ClF2NO3/c1-17-5-3-2-4-6(7(5)11)8(15)14-9(16)10(4,12)13/h2-3,9,16H,1H3,(H,14,15)/t9-/m1/s1
InChIKeyADZCNNGTCGOPKM-SECBINFHSA-N
MW263.63 g/mol
LogP1.50
Rot. Bonds1

About (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one

(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one (PubChem CID 129410873) has the molecular formula C10H8ClF2NO3 and a molecular weight of 263.63 g/mol. Its IUPAC name is (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one
PubChem CID129410873
Molecular FormulaC10H8ClF2NO3
Molecular Weight263.63 g/mol
Exact Mass263.02
IUPAC Name(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one
SMILESCOc1ccc2c(c1Cl)C(=O)N[C@H](O)C2(F)F
InChIInChI=1S/C10H8ClF2NO3/c1-17-5-3-2-4-6(7(5)11)8(15)14-9(16)10(4,12)13/h2-3,9,16H,1H3,(H,14,15)/t9-/m1/s1
InChIKeyADZCNNGTCGOPKM-SECBINFHSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.63
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

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
7-chloro-6-methoxy-2-methyl-2,3-dihydroinden-1-one
CID 22173315
4-chloro-7-methoxyisoindole-1,3-dione
CID 86201786
3-chloro-4-methoxybenzene-1,2-diamine
CID 122129593
4-chloro-7-methoxy-1H-indole-2,3-dione
CID 12511940
4-(2-chloro-6-fluoro-3-methoxyphenyl)piperidine
CID 84802229
(3S)-8-amino-7-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 125478275
2-amino-4-(2-chloro-6-fluoro-3-methoxyphenyl)-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405368
8-chloro-4-fluoro-3-hydroxy-7-methoxy-2H-isoquinolin-1-one
CID 90246113
(4R)-6-chloro-8-methoxy-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-ol
CID 141046569
2-(3-chloro-2-fluoro-4-methoxyphenyl)propanoic acid
CID 117337126
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000

Frequently Asked Questions

What is the IUPAC name of (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one (CID 129410873) is (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one is COc1ccc2c(c1Cl)C(=O)N[C@H](O)C2(F)F.
What is the InChIKey of (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is ADZCNNGTCGOPKM-SECBINFHSA-N. The full InChI is InChI=1S/C10H8ClF2NO3/c1-17-5-3-2-4-6(7(5)11)8(15)14-9(16)10(4,12)13/h2-3,9,16H,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one?
(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 263.63 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 129410873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).