1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C24H23ClFNO2 — CID 174547872

IUPAC1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(Cc1ccccc1F)CC2
InChIInChI=1S/C24H23ClFNO2/c1-28-22-13-17-11-12-27(15-18-5-3-4-6-21(18)26)24(20(17)14-23(22)29-2)16-7-9-19(25)10-8-16/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyROUMOYKUAYHZJL-UHFFFAOYSA-N
MW411.90 g/mol
LogP5.64
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 174547872) has the molecular formula C24H23ClFNO2 and a molecular weight of 411.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID174547872
Molecular FormulaC24H23ClFNO2
Molecular Weight411.90 g/mol
Exact Mass411.14
IUPAC Name1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(Cc1ccccc1F)CC2
InChIInChI=1S/C24H23ClFNO2/c1-28-22-13-17-11-12-27(15-18-5-3-4-6-21(18)26)24(20(17)14-23(22)29-2)16-7-9-19(25)10-8-16/h3-10,13-14,24H,11-12,15H2,1-2H3
InChIKeyROUMOYKUAYHZJL-UHFFFAOYSA-N
XLogP5.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.90
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
1-(3-chlorophenyl)-6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 2857393
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
5-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,2-oxazole
CID 31392658
5-chloro-4-[[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 31429466
1-(2-fluorophenyl)-6,7-dimethoxy-2-[(3-methyl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 16676264
(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 27271638
2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
CID 11529933
2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-N-(2-fluorophenyl)acetamide
CID 9288667
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
7-chloro-2-[[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3H-quinazolin-4-one
CID 135912892

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 174547872) is 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(Cc1ccccc1F)CC2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is ROUMOYKUAYHZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO2/c1-28-22-13-17-11-12-27(15-18-5-3-4-6-21(18)26)24(20(17)14-23(22)29-2)16-7-9-19(25)10-8-16/h3-10,13-14,24H,11-12,15H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 411.90 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 174547872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).