1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one

C52H46ClF3N4O5 — CID 157389018

IUPAC1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(-c3ccc(F)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(F)cc3)cc2c1.N#Cc1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO.C16H12FNO2.C13H19NO2.C7H4FN/c1-20-13-6-7-14-11(8-13)9-15(19-16(14)17)10-2-4-12(18)5-3-10;1-20-13-6-7-14-11(8-13)9-15(18-16(14)19)10-2-4-12(17)5-3-10;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;8-7-3-1-6(5-9)2-4-7/h2-9H,1H3;2-9H,1H3,(H,18,19);7-9H,5-6H2,1-4H3;1-4H
InChIKeyBLTTUSFIFKCBPU-UHFFFAOYSA-N
MW899.41 g/mol
LogP12.23
Rot. Bonds8

About 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one

1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one (PubChem CID 157389018) has the molecular formula C52H46ClF3N4O5 and a molecular weight of 899.41 g/mol. Its IUPAC name is 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one
PubChem CID157389018
Molecular FormulaC52H46ClF3N4O5
Molecular Weight899.41 g/mol
Exact Mass898.31
IUPAC Name1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(-c3ccc(F)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(F)cc3)cc2c1.N#Cc1ccc(F)cc1
InChIInChI=1S/C16H11ClFNO.C16H12FNO2.C13H19NO2.C7H4FN/c1-20-13-6-7-14-11(8-13)9-15(19-16(14)17)10-2-4-12(18)5-3-10;1-20-13-6-7-14-11(8-13)9-15(18-16(14)19)10-2-4-12(17)5-3-10;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;8-7-3-1-6(5-9)2-4-7/h2-9H,1H3;2-9H,1H3,(H,18,19);7-9H,5-6H2,1-4H3;1-4H
InChIKeyBLTTUSFIFKCBPU-UHFFFAOYSA-N
XLogP12.23
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.41
LogP ≤ 512.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

2-[(4-Chlorophenyl)methyl]-4-(2-fluoro-6-methyl-3-pyridinyl)-6-methoxyphthalazin-1-one
CID 146653553
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-[4-(trifluoromethoxy)phenyl]isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-[4-(trifluoromethoxy)phenyl]-2H-isoquinolin-1-one;phosphoryl trichloride
CID 159031504
1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
CID 160810662
N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 20932537
N-[(2-chloroquinolin-3-yl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-fluorobenzamide
CID 42706194
N-benzyl-3-cyano-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68517996
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-6-methoxy-4-phenylisoquinoline-1-carboxamide
CID 68520882
1-chloro-6-methoxy-3-phenylisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;6-methoxy-3-phenyl-2H-isoquinolin-1-one;phosphoryl trichloride
CID 158078326
1-chloro-3-(3-fluoro-4-methoxyphenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;3-fluoro-4-methoxybenzonitrile;3-(3-fluoro-4-methoxyphenyl)-6-methoxy-2H-isoquinolin-1-one
CID 158671516
3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one
CID 158974285
1-tert-butyl-4-isocyanobenzene;3-(4-tert-butylphenyl)-1-chloro-6-methoxyisoquinoline;3-(4-tert-butylphenyl)-6-methoxy-2H-isoquinolin-1-one;N,N-diethyl-4-methoxy-2-methylbenzamide;4-methoxy-2-methylbenzoic acid;phosphoryl trichloride;thionyl dichloride
CID 159133884

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one?
The IUPAC name of 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one (CID 157389018) is 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one?
The canonical SMILES for 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(-c3ccc(F)cc3)cc2c1.COc1ccc2c(Cl)nc(-c3ccc(F)cc3)cc2c1.N#Cc1ccc(F)cc1.
What is the InChIKey of 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one?
The InChIKey is BLTTUSFIFKCBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO.C16H12FNO2.C13H19NO2.C7H4FN/c1-20-13-6-7-14-11(8-13)9-15(19-16(14)17)10-2-4-12(18)5-3-10;1-20-13-6-7-14-11(8-13)9-15(18-16(14)19)10-2-4-12(17)5-3-10;1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;8-7-3-1-6(5-9)2-4-7/h2-9H,1H3;2-9H,1H3,(H,18,19);7-9H,5-6H2,1-4H3;1-4H.
What are the key properties of 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one?
1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one has a molecular weight of 899.41 g/mol, XLogP of 12.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-fluorophenyl)-6-methoxyisoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;4-fluorobenzonitrile;3-(4-fluorophenyl)-6-methoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 157389018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).