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

C63H59ClFN7O8 — CID 158058762

IUPAC1-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
SMILESCOc1c[nH]c(=O)c2ccc(C)cc12.COc1cnc(Cl)c2ccc(C)cc12.COc1cnc(F)c2ccc(C)cc12.Cc1ccc2c(=O)[nH]ccc2c1.Cc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.Cc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C11H10ClNO.C11H10FNO.C11H11NO2.C10H9N3O.C10H9NO.C10H10O2/c2*1-7-3-4-8-9(5-7)10(14-2)6-13-11(8)12;1-7-3-4-8-9(5-7)10(14-2)6-12-11(8)13;1-8-3-2-4-9(7-8)5-6-10(14)12-13-11;1-7-2-3-9-8(6-7)4-5-11-10(9)12;1-8-3-2-4-9(7-8)5-6-10(11)12/h2*3-6H,1-2H3;3-6H,1-2H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;6-5+;;6-5+
InChIKeyFKJRIAXZLWTALP-BDVWNQBDSA-N
MW1096.66 g/mol
LogP14.52
Rot. Bonds7

About 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

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 (PubChem CID 158058762) has the molecular formula C63H59ClFN7O8 and a molecular weight of 1096.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158058762
Molecular FormulaC63H59ClFN7O8
Molecular Weight1096.66 g/mol
Exact Mass1095.41
IUPAC Name1-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
SMILESCOc1c[nH]c(=O)c2ccc(C)cc12.COc1cnc(Cl)c2ccc(C)cc12.COc1cnc(F)c2ccc(C)cc12.Cc1ccc2c(=O)[nH]ccc2c1.Cc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.Cc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C11H10ClNO.C11H10FNO.C11H11NO2.C10H9N3O.C10H9NO.C10H10O2/c2*1-7-3-4-8-9(5-7)10(14-2)6-13-11(8)12;1-7-3-4-8-9(5-7)10(14-2)6-12-11(8)13;1-8-3-2-4-9(7-8)5-6-10(14)12-13-11;1-7-2-3-9-8(6-7)4-5-11-10(9)12;1-8-3-2-4-9(7-8)5-6-10(11)12/h2*3-6H,1-2H3;3-6H,1-2H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;6-5+;;6-5+
InChIKeyFKJRIAXZLWTALP-BDVWNQBDSA-N
XLogP14.52
TPSA222.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.66
LogP ≤ 514.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-propan-2-yl-4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxamide;4-[4-(trifluoromethyl)phenoxy]isoquinoline-7-carboxylic acid
CID 157448490
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
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-7-fluoro-5-methoxyisoquinoline;1,7-difluoro-5-methoxyisoquinoline;4-fluoro-2-methoxybenzaldehyde;7-fluoro-5-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-2-methoxyphenyl)prop-2-enoyl azide;propanedioic acid
CID 158052773
CID 158115917
CID 158115917
1-chloro-7-fluoro-6-methoxyisoquinoline;bis(1,7-difluoro-6-methoxyisoquinoline);4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
CID 158815735
1-chloro-7-fluoro-6-methoxyisoquinoline;1,7-difluoro-6-methoxyisoquinoline;4-fluoro-3-methoxybenzaldehyde;7-fluoro-6-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid;(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoyl azide
CID 159055031
1-chloro-7-fluoro-4-methoxyisoquinoline;bis(1,7-difluoro-4-methoxyisoquinoline);7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide
CID 159304860
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
1-chloro-7-fluoro-4,6-dimethoxyisoquinoline;1,7-difluoro-4,6-dimethoxyisoquinoline;7-fluoro-4,6-dimethoxy-2H-isoquinolin-1-one;7-fluoro-6-methoxy-2H-isoquinolin-1-one
CID 159695136
1-chloro-7-fluoro-4-methoxyisoquinoline;7-fluoro-2H-isoquinolin-1-one;7-fluoro-4-methoxy-2H-isoquinolin-1-one;(E)-3-(4-fluorophenyl)prop-2-enoic acid;(E)-3-(4-fluorophenyl)prop-2-enoyl azide
CID 159925590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c[nH]c(=O)c2ccc(C)cc12.COc1cnc(Cl)c2ccc(C)cc12.COc1cnc(F)c2ccc(C)cc12.Cc1ccc2c(=O)[nH]ccc2c1.Cc1cccc(/C=C/C(=O)N=[N+]=[N-])c1.Cc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of 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?
The InChIKey is FKJRIAXZLWTALP-BDVWNQBDSA-N. The full InChI is InChI=1S/C11H10ClNO.C11H10FNO.C11H11NO2.C10H9N3O.C10H9NO.C10H10O2/c2*1-7-3-4-8-9(5-7)10(14-2)6-13-11(8)12;1-7-3-4-8-9(5-7)10(14-2)6-12-11(8)13;1-8-3-2-4-9(7-8)5-6-10(14)12-13-11;1-7-2-3-9-8(6-7)4-5-11-10(9)12;1-8-3-2-4-9(7-8)5-6-10(11)12/h2*3-6H,1-2H3;3-6H,1-2H3,(H,12,13);2-7H,1H3;2-6H,1H3,(H,11,12);2-7H,1H3,(H,11,12)/b;;;6-5+;;6-5+.
What are the key properties of 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?
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 has a molecular weight of 1096.66 g/mol, XLogP of 14.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158058762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).