(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one

C25H31ClFNO3 — CID 92767798

IUPAC(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C25H31ClFNO3/c1-5-7-9-16(6-2)25(29)28-13-12-17-14-21(30-3)22(31-4)15-18(17)24(28)23-19(26)10-8-11-20(23)27/h8,10-11,14-16,24H,5-7,9,12-13H2,1-4H3/t16-,24+/m1/s1
InChIKeyMEMQYFCKJFHLDB-GYCJOSAFSA-N
MW447.98 g/mol
LogP6.19
Rot. Bonds8

About (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one

(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one (PubChem CID 92767798) has the molecular formula C25H31ClFNO3 and a molecular weight of 447.98 g/mol. Its IUPAC name is (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
PubChem CID92767798
Molecular FormulaC25H31ClFNO3
Molecular Weight447.98 g/mol
Exact Mass447.20
IUPAC Name(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
SMILESCCCC[C@@H](CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1c(F)cccc1Cl
InChIInChI=1S/C25H31ClFNO3/c1-5-7-9-16(6-2)25(29)28-13-12-17-14-21(30-3)22(31-4)15-18(17)24(28)23-19(26)10-8-11-20(23)27/h8,10-11,14-16,24H,5-7,9,12-13H2,1-4H3/t16-,24+/m1/s1
InChIKeyMEMQYFCKJFHLDB-GYCJOSAFSA-N
XLogP6.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.98
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
1-[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 46095355
(2S)-1-[(1R)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92762148
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
1-[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylbutan-1-one
CID 92761747
(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095728
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 92818901
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 92772639
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
CID 92772307
1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The IUPAC name of (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one (CID 92767798) is (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one.
What is the SMILES notation for (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The canonical SMILES for (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one is CCCC[C@@H](CC)C(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1c(F)cccc1Cl.
What is the InChIKey of (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
The InChIKey is MEMQYFCKJFHLDB-GYCJOSAFSA-N. The full InChI is InChI=1S/C25H31ClFNO3/c1-5-7-9-16(6-2)25(29)28-13-12-17-14-21(30-3)22(31-4)15-18(17)24(28)23-19(26)10-8-11-20(23)27/h8,10-11,14-16,24H,5-7,9,12-13H2,1-4H3/t16-,24+/m1/s1.
What are the key properties of (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one?
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one has a molecular weight of 447.98 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 92767798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).