1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one

C35H34ClF6N3O5 — CID 160810662

IUPAC1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(C(F)(F)F)cc2c1.COc1ccc2c(Cl)nc(C(F)(F)F)cc2c1
InChIInChI=1S/C13H19NO2.C11H7ClF3NO.C11H8F3NO2/c1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-17-7-2-3-8-6(4-7)5-9(11(13,14)15)16-10(8)12;1-17-7-2-3-8-6(4-7)5-9(11(12,13)14)15-10(8)16/h7-9H,5-6H2,1-4H3;2-5H,1H3;2-5H,1H3,(H,15,16)
InChIKeySEGUGDKMZWSYOY-UHFFFAOYSA-N
MW726.11 g/mol
LogP8.96
Rot. Bonds6

About 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one

1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one (PubChem CID 160810662) has the molecular formula C35H34ClF6N3O5 and a molecular weight of 726.11 g/mol. Its IUPAC name is 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
PubChem CID160810662
Molecular FormulaC35H34ClF6N3O5
Molecular Weight726.11 g/mol
Exact Mass725.21
IUPAC Name1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one
SMILESCCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(C(F)(F)F)cc2c1.COc1ccc2c(Cl)nc(C(F)(F)F)cc2c1
InChIInChI=1S/C13H19NO2.C11H7ClF3NO.C11H8F3NO2/c1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-17-7-2-3-8-6(4-7)5-9(11(13,14)15)16-10(8)12;1-17-7-2-3-8-6(4-7)5-9(11(12,13)14)15-10(8)16/h7-9H,5-6H2,1-4H3;2-5H,1H3;2-5H,1H3,(H,15,16)
InChIKeySEGUGDKMZWSYOY-UHFFFAOYSA-N
XLogP8.96
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.11
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 5095364
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4292437
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 3128656
[4-(6-Methoxyisoquinolin-1-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 155526919
N-(3-chloro-4-fluorophenyl)-2-(4-methoxyphenyl)-3-methylquinoline-4-carboxamide
CID 2163871
3-(4-Chlorophenyl)-6-methoxy-2-quinolin-8-yl-4-(trifluoromethyl)isoquinolin-1-one
CID 176433833
4-(4-Chlorophenyl)-6-methoxy-2-quinolin-8-yl-3-(trifluoromethyl)isoquinolin-1-one
CID 176433834
2-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 3405507
N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4626455
2-(4-Ethoxyphenyl)-N-{[2-(trifluoromethyl)phenyl]methyl}quinoline-4-carboxamide
CID 46098385
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 46099134
2-(4-Ethoxyphenyl)-N-{[3-(trifluoromethoxy)phenyl]methyl}quinoline-4-carboxamide
CID 46099260

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The IUPAC name of 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one (CID 160810662) is 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one is CCN(CC)C(=O)c1ccc(OC)cc1C.COc1ccc2c(=O)[nH]c(C(F)(F)F)cc2c1.COc1ccc2c(Cl)nc(C(F)(F)F)cc2c1.
What is the InChIKey of 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
The InChIKey is SEGUGDKMZWSYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C11H7ClF3NO.C11H8F3NO2/c1-5-14(6-2)13(15)12-8-7-11(16-4)9-10(12)3;1-17-7-2-3-8-6(4-7)5-9(11(13,14)15)16-10(8)12;1-17-7-2-3-8-6(4-7)5-9(11(12,13)14)15-10(8)16/h7-9H,5-6H2,1-4H3;2-5H,1H3;2-5H,1H3,(H,15,16).
What are the key properties of 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one?
1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one has a molecular weight of 726.11 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methoxy-3-(trifluoromethyl)isoquinoline;N,N-diethyl-4-methoxy-2-methylbenzamide;6-methoxy-3-(trifluoromethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 160810662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).