(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H25Cl2F2NO3 — CID 175451848

IUPAC(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@H]1c2cccc(CCC(C)(O)C(F)F)c2C[C@H](CO)N1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H25Cl2F2NO3/c1-13-16-6-3-5-14(9-10-23(2,31)22(26)27)17(16)11-15(12-29)28(13)21(30)20-18(24)7-4-8-19(20)25/h3-8,13,15,22,29,31H,9-12H2,1-2H3/t13-,15+,23?/m0/s1
InChIKeyDSWVLDBSFQPBNH-BMKFQMHTSA-N
MW472.36 g/mol
LogP5.06
Rot. Bonds6

About (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 175451848) has the molecular formula C23H25Cl2F2NO3 and a molecular weight of 472.36 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID175451848
Molecular FormulaC23H25Cl2F2NO3
Molecular Weight472.36 g/mol
Exact Mass471.12
IUPAC Name(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESC[C@H]1c2cccc(CCC(C)(O)C(F)F)c2C[C@H](CO)N1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H25Cl2F2NO3/c1-13-16-6-3-5-14(9-10-23(2,31)22(26)27)17(16)11-15(12-29)28(13)21(30)20-18(24)7-4-8-19(20)25/h3-8,13,15,22,29,31H,9-12H2,1-2H3/t13-,15+,23?/m0/s1
InChIKeyDSWVLDBSFQPBNH-BMKFQMHTSA-N
XLogP5.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.36
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;4-hydroxybenzoic acid
CID 146035883
2-(2,6-dichlorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-5-[(1S)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 163241880
1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(3S)-4,4-difluoro-3-methyl-3-trimethylsilyloxybutyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 169093053
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-6-fluoro-3-(hydroxymethyl)-5-[(1R)-2-(2-hydroxypropan-2-yl)cyclopropyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 170422613
2-(2-chloro-6-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295332
2-(2-chloro-5-fluorophenyl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-pyrazolidin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155295412
4-(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-5-yl)-2-methylbutan-2-ol
CID 167222222
1-[(1S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-fluoro-5-(3-hydroxy-3-methylbutyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 169093064
1-[(3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2,6-dichlorophenyl)ethanone
CID 163975183
2-(2,6-dichlorophenyl)-1-[5-(3-hydroxypropyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 145058634
2-(3,5-dichloro-1-methylindazol-4-yl)-1-[(1S,3R)-3-(hydroxymethyl)-1-methyl-5-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 164529892
1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one
CID 175075013

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 175451848) is (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is C[C@H]1c2cccc(CCC(C)(O)C(F)F)c2C[C@H](CO)N1C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DSWVLDBSFQPBNH-BMKFQMHTSA-N. The full InChI is InChI=1S/C23H25Cl2F2NO3/c1-13-16-6-3-5-14(9-10-23(2,31)22(26)27)17(16)11-15(12-29)28(13)21(30)20-18(24)7-4-8-19(20)25/h3-8,13,15,22,29,31H,9-12H2,1-2H3/t13-,15+,23?/m0/s1.
What are the key properties of (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 472.36 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-[(1S,3R)-5-(4,4-difluoro-3-hydroxy-3-methylbutyl)-3-(hydroxymethyl)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 175451848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).