(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one

C23H28ClNO — CID 92760227

IUPAC(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCc2ccccc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C23H28ClNO/c1-3-5-10-17(4-2)23(26)25-16-15-18-11-6-7-12-19(18)22(25)20-13-8-9-14-21(20)24/h6-9,11-14,17,22H,3-5,10,15-16H2,1-2H3/t17-,22-/m1/s1
InChIKeyXIUZOFWVFFNRCE-VGOFRKELSA-N
MW369.94 g/mol
LogP6.03
Rot. Bonds6

About (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one

(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one (PubChem CID 92760227) has the molecular formula C23H28ClNO and a molecular weight of 369.94 g/mol. Its IUPAC name is (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
PubChem CID92760227
Molecular FormulaC23H28ClNO
Molecular Weight369.94 g/mol
Exact Mass369.19
IUPAC Name(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCc2ccccc2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C23H28ClNO/c1-3-5-10-17(4-2)23(26)25-16-15-18-11-6-7-12-19(18)22(25)20-13-8-9-14-21(20)24/h6-9,11-14,17,22H,3-5,10,15-16H2,1-2H3/t17-,22-/m1/s1
InChIKeyXIUZOFWVFFNRCE-VGOFRKELSA-N
XLogP6.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.94
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one with MolForge

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Related Compounds

(2S)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760228
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92767798
1-[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpentan-1-one
CID 46095595
(2S)-1-[(2S)-2-(2,3-dichlorophenyl)-1,3-thiazolidin-3-yl]-2-ethylhexan-1-one
CID 7355994
1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 46095355
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148
[1-(4-chlorophenyl)cyclopentyl]-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095569
(2S)-1-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92768196

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one (CID 92760227) is (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCc2ccccc2[C@@H]1c1ccccc1Cl.
What is the InChIKey of (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The InChIKey is XIUZOFWVFFNRCE-VGOFRKELSA-N. The full InChI is InChI=1S/C23H28ClNO/c1-3-5-10-17(4-2)23(26)25-16-15-18-11-6-7-12-19(18)22(25)20-13-8-9-14-21(20)24/h6-9,11-14,17,22H,3-5,10,15-16H2,1-2H3/t17-,22-/m1/s1.
What are the key properties of (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one has a molecular weight of 369.94 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 92760227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).