N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C26H24ClFN2O4S — CID 22423362

IUPACN-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(F)cc1Cl)C(c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C26H24ClFN2O4S/c1-30-24(14-5-8-16(35-4)9-6-14)23(25(31)29-20-10-7-15(28)11-19(20)27)17-12-21(33-2)22(34-3)13-18(17)26(30)32/h5-13,23-24H,1-4H3,(H,29,31)
InChIKeyJYVBAINVTMCRRW-UHFFFAOYSA-N
MW515.01 g/mol
LogP5.77
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 22423362) has the molecular formula C26H24ClFN2O4S and a molecular weight of 515.01 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID22423362
Molecular FormulaC26H24ClFN2O4S
Molecular Weight515.01 g/mol
Exact Mass514.11
IUPAC NameN-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccc(F)cc1Cl)C(c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C26H24ClFN2O4S/c1-30-24(14-5-8-16(35-4)9-6-14)23(25(31)29-20-10-7-15(28)11-19(20)27)17-12-21(33-2)22(34-3)13-18(17)26(30)32/h5-13,23-24H,1-4H3,(H,29,31)
InChIKeyJYVBAINVTMCRRW-UHFFFAOYSA-N
XLogP5.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-N-(4-chloro-2-methoxy-5-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186646
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995161
(3S,4S)-N-(4-bromo-2-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 94850484
N-(2-bromo-4-methylphenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15995158
N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 46506271
(3R,4R)-N-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653887
N-(2,4-dimethoxyphenyl)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3574437
(3S,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186649
(3R,4R)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98186651
(3R,4S)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 129419613
6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 15996662
(3S,4R)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 92654891

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 22423362) is N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccc(F)cc1Cl)C(c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is JYVBAINVTMCRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O4S/c1-30-24(14-5-8-16(35-4)9-6-14)23(25(31)29-20-10-7-15(28)11-19(20)27)17-12-21(33-2)22(34-3)13-18(17)26(30)32/h5-13,23-24H,1-4H3,(H,29,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 515.01 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 22423362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).