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

C26H25FN2O4S — CID 15995161

IUPACN-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccccc1F)C(c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C26H25FN2O4S/c1-29-24(15-9-11-16(34-4)12-10-15)23(25(30)28-20-8-6-5-7-19(20)27)17-13-21(32-2)22(33-3)14-18(17)26(29)31/h5-14,23-24H,1-4H3,(H,28,30)
InChIKeyRDVILEZIWNXDMW-UHFFFAOYSA-N
MW480.56 g/mol
LogP5.11
Rot. Bonds6

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

N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15995161) has the molecular formula C26H25FN2O4S and a molecular weight of 480.56 g/mol. Its IUPAC name is N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15995161
Molecular FormulaC26H25FN2O4S
Molecular Weight480.56 g/mol
Exact Mass480.15
IUPAC NameN-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)Nc1ccccc1F)C(c1ccc(SC)cc1)N(C)C2=O
InChIInChI=1S/C26H25FN2O4S/c1-29-24(15-9-11-16(34-4)12-10-15)23(25(30)28-20-8-6-5-7-19(20)27)17-13-21(32-2)22(33-3)14-18(17)26(29)31/h5-14,23-24H,1-4H3,(H,28,30)
InChIKeyRDVILEZIWNXDMW-UHFFFAOYSA-N
XLogP5.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 15995161) is N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)Nc1ccccc1F)C(c1ccc(SC)cc1)N(C)C2=O.
What is the InChIKey of N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is RDVILEZIWNXDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O4S/c1-29-24(15-9-11-16(34-4)12-10-15)23(25(30)28-20-8-6-5-7-19(20)27)17-13-21(32-2)22(33-3)14-18(17)26(29)31/h5-14,23-24H,1-4H3,(H,28,30).
What are the key properties of N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 480.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15995161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).