[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone

C26H25ClFNO5 — CID 92818901

IUPAC[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2c(F)cccc2Cl)c1
InChIInChI=1S/C26H25ClFNO5/c1-31-17-10-16(11-18(13-17)32-2)26(30)29-9-8-15-12-22(33-3)23(34-4)14-19(15)25(29)24-20(27)6-5-7-21(24)28/h5-7,10-14,25H,8-9H2,1-4H3/t25-/m1/s1
InChIKeyFOYMMECATCXJQI-RUZDIDTESA-N
MW485.94 g/mol
LogP5.30
Rot. Bonds6

About [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone

[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 92818901) has the molecular formula C26H25ClFNO5 and a molecular weight of 485.94 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID92818901
Molecular FormulaC26H25ClFNO5
Molecular Weight485.94 g/mol
Exact Mass485.14
IUPAC Name[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCOc1cc(OC)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2c(F)cccc2Cl)c1
InChIInChI=1S/C26H25ClFNO5/c1-31-17-10-16(11-18(13-17)32-2)26(30)29-9-8-15-12-22(33-3)23(34-4)14-19(15)25(29)24-20(27)6-5-7-21(24)28/h5-7,10-14,25H,8-9H2,1-4H3/t25-/m1/s1
InChIKeyFOYMMECATCXJQI-RUZDIDTESA-N
XLogP5.30
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.94
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98419782
(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095728
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
[(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]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 98409940
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 92772639
1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775
(1S)-1-(2-chloro-6-fluorophenyl)-N-(2,5-difluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92773258
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
(2R)-1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92767798

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone (CID 92818901) is [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone is COc1cc(OC)cc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2c(F)cccc2Cl)c1.
What is the InChIKey of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is FOYMMECATCXJQI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25ClFNO5/c1-31-17-10-16(11-18(13-17)32-2)26(30)29-9-8-15-12-22(33-3)23(34-4)14-19(15)25(29)24-20(27)6-5-7-21(24)28/h5-7,10-14,25H,8-9H2,1-4H3/t25-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone?
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 485.94 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 92818901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).