1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one

C43H38ClF5N4O9 — CID 159324429

IUPAC1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
SMILESCOC1=CNC(F)c2cc(F)c(OC)cc21.COc1cc2c(OC)c[nH]c(=O)c2cc1F.COc1cc2c(OC)cnc(Cl)c2cc1F.COc1cc2cc[nH]c(=O)c2cc1F
InChIInChI=1S/C11H9ClFNO2.C11H11F2NO2.C11H10FNO3.C10H8FNO2/c1-15-9-4-6-7(3-8(9)13)11(12)14-5-10(6)16-2;1-15-9-4-6-7(3-8(9)12)11(13)14-5-10(6)16-2;1-15-9-4-6-7(3-8(9)12)11(14)13-5-10(6)16-2;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11/h3-5H,1-2H3;3-5,11,14H,1-2H3;3-5H,1-2H3,(H,13,14);2-5H,1H3,(H,12,13)
InChIKeyLEEGDWNFCGABPL-UHFFFAOYSA-N
MW885.24 g/mol
LogP8.76
Rot. Bonds7

About 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one

1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one (PubChem CID 159324429) has the molecular formula C43H38ClF5N4O9 and a molecular weight of 885.24 g/mol. Its IUPAC name is 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
PubChem CID159324429
Molecular FormulaC43H38ClF5N4O9
Molecular Weight885.24 g/mol
Exact Mass884.22
IUPAC Name1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
SMILESCOC1=CNC(F)c2cc(F)c(OC)cc21.COc1cc2c(OC)c[nH]c(=O)c2cc1F.COc1cc2c(OC)cnc(Cl)c2cc1F.COc1cc2cc[nH]c(=O)c2cc1F
InChIInChI=1S/C11H9ClFNO2.C11H11F2NO2.C11H10FNO3.C10H8FNO2/c1-15-9-4-6-7(3-8(9)13)11(12)14-5-10(6)16-2;1-15-9-4-6-7(3-8(9)12)11(13)14-5-10(6)16-2;1-15-9-4-6-7(3-8(9)12)11(14)13-5-10(6)16-2;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11/h3-5H,1-2H3;3-5,11,14H,1-2H3;3-5H,1-2H3,(H,13,14);2-5H,1H3,(H,12,13)
InChIKeyLEEGDWNFCGABPL-UHFFFAOYSA-N
XLogP8.76
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.24
LogP ≤ 58.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

1-chloro-4-iodo-6-methoxyisoquinoline;1-chloro-6-methoxyisoquinoline;1-chloro-6-methoxy-4-(trifluoromethyl)isoquinoline;4-iodo-6-methoxy-2H-isoquinolin-1-one;6-methoxy-2H-isoquinolin-1-one
CID 157587650
1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
CID 160810662
5-tert-butyl-4-chloroisoquinoline;5-tert-butyl-4-(difluoromethyl)isoquinoline;5-tert-butyl-4-fluoroisoquinoline;5-tert-butylisoquinoline;5-tert-butyl-4-methoxyisoquinoline;5-tert-butyl-4-methylisoquinoline;5-tert-butyl-4-methyl-2H-isoquinolin-1-one;5-tert-butyl-4-(trifluoromethyl)isoquinoline
CID 162242207
2-[2-Chloro-5-[2-(cyclohexylamino)-1-phenylethyl]phenyl]-3-fluoro-4-pyridin-3-yloxybenzamide
CID 172604931
2-[5-[2-[(4-Aminocyclohexyl)amino]-1-phenylethyl]-2-chlorophenyl]-3-fluoro-4-pyridin-3-yloxybenzamide
CID 176139280
N-[(1-chloro-6-methoxyisoquinolin-4-yl)methyl]benzamide
CID 140640706
N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-2-fluoro-4-methoxybenzamide;N-[2-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-fluoro-3-methoxybenzamide
CID 144580129
1-chloro-4-methoxy-6-methylisoquinoline;bis(1-fluoro-4-methoxy-6-methylisoquinoline);4-methoxy-6-methyl-2H-isoquinolin-1-one;6-methyl-2H-isoquinolin-1-one;(E)-3-(3-methylphenyl)prop-2-enoic acid;(E)-3-(3-methylphenyl)prop-2-enoyl azide
CID 157108201
4-chloro-6-methoxy-2H-isoquinolin-1-one;bis(1,4-dichloro-6-methoxyisoquinoline);6-methoxy-2H-isoquinolin-1-one;(E)-3-(3-methoxyphenyl)prop-2-enoic acid;(E)-3-(3-methoxyphenyl)prop-2-enoyl azide
CID 157407466
1-chloro-6,7-dimethoxyisoquinoline;6,7-dimethoxy-2H-isoquinolin-1-one;(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 157414676
cesium;1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;bis((E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid);phosphoryl trichloride;fluoride
CID 157491384
1-chloro-4-methoxy-6-methylisoquinoline;1-fluoro-4-methoxy-6-methylisoquinoline;4-methoxy-6-methyl-2H-isoquinolin-1-one;6-methyl-2H-isoquinolin-1-one;(E)-3-(3-methylphenyl)prop-2-enoic acid;(E)-3-(3-methylphenyl)prop-2-enoyl azide
CID 158058762

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one (CID 159324429) is 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one is COC1=CNC(F)c2cc(F)c(OC)cc21.COc1cc2c(OC)c[nH]c(=O)c2cc1F.COc1cc2c(OC)cnc(Cl)c2cc1F.COc1cc2cc[nH]c(=O)c2cc1F.
What is the InChIKey of 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is LEEGDWNFCGABPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFNO2.C11H11F2NO2.C11H10FNO3.C10H8FNO2/c1-15-9-4-6-7(3-8(9)13)11(12)14-5-10(6)16-2;1-15-9-4-6-7(3-8(9)12)11(13)14-5-10(6)16-2;1-15-9-4-6-7(3-8(9)12)11(14)13-5-10(6)16-2;1-14-9-4-6-2-3-12-10(13)7(6)5-8(9)11/h3-5H,1-2H3;3-5,11,14H,1-2H3;3-5H,1-2H3,(H,13,14);2-5H,1H3,(H,12,13).
What are the key properties of 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one?
1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 885.24 g/mol, XLogP of 8.76, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxy-1,2-dihydroisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 159324429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).