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

C26H25ClFNO4 — CID 92772307

IUPAC1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)COCc1ccccc1)CC2
InChIInChI=1S/C26H25ClFNO4/c1-31-22-13-18-11-12-29(24(30)16-33-15-17-7-4-3-5-8-17)26(19(18)14-23(22)32-2)25-20(27)9-6-10-21(25)28/h3-10,13-14,26H,11-12,15-16H2,1-2H3/t26-/m0/s1
InChIKeyRWZYZDGAPOACFN-SANMLTNESA-N
MW469.94 g/mol
LogP5.19
Rot. Bonds7

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

1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone (PubChem CID 92772307) has the molecular formula C26H25ClFNO4 and a molecular weight of 469.94 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
PubChem CID92772307
Molecular FormulaC26H25ClFNO4
Molecular Weight469.94 g/mol
Exact Mass469.15
IUPAC Name1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)COCc1ccccc1)CC2
InChIInChI=1S/C26H25ClFNO4/c1-31-22-13-18-11-12-29(24(30)16-33-15-17-7-4-3-5-8-17)26(19(18)14-23(22)32-2)25-20(27)9-6-10-21(25)28/h3-10,13-14,26H,11-12,15-16H2,1-2H3/t26-/m0/s1
InChIKeyRWZYZDGAPOACFN-SANMLTNESA-N
XLogP5.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.94
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
2-(2-chloro-6-fluorophenyl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 42905411
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 92818901
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92819038
methyl 2-[[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 46095912
1-[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 92770805
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 46095805
[(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)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92773258

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone (CID 92772307) is 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone is COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)COCc1ccccc1)CC2.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
The InChIKey is RWZYZDGAPOACFN-SANMLTNESA-N. The full InChI is InChI=1S/C26H25ClFNO4/c1-31-22-13-18-11-12-29(24(30)16-33-15-17-7-4-3-5-8-17)26(19(18)14-23(22)32-2)25-20(27)9-6-10-21(25)28/h3-10,13-14,26H,11-12,15-16H2,1-2H3/t26-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone?
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone has a molecular weight of 469.94 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 92772307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).