11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline

C29H19ClFNOS — CID 123658453

IUPAC11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc3c(cc12)-c1ccccc1CS3
InChIInChI=1S/C29H19ClFNOS/c1-33-27-15-22(17-6-4-7-20(31)11-17)26(30)14-25(27)29-23-13-24-21-8-3-2-5-19(21)16-34-28(24)12-18(23)9-10-32-29/h2-15H,16H2,1H3
InChIKeyOYRQHCWDZKXUJK-UHFFFAOYSA-N
MW484.00 g/mol
LogP8.64
Rot. Bonds3

About 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline

11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline (PubChem CID 123658453) has the molecular formula C29H19ClFNOS and a molecular weight of 484.00 g/mol. Its IUPAC name is 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline.

Molecular Properties

Compound Name11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline
PubChem CID123658453
Molecular FormulaC29H19ClFNOS
Molecular Weight484.00 g/mol
Exact Mass483.09
IUPAC Name11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline
SMILESCOc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc3c(cc12)-c1ccccc1CS3
InChIInChI=1S/C29H19ClFNOS/c1-33-27-15-22(17-6-4-7-20(31)11-17)26(30)14-25(27)29-23-13-24-21-8-3-2-5-19(21)16-34-28(24)12-18(23)9-10-32-29/h2-15H,16H2,1H3
InChIKeyOYRQHCWDZKXUJK-UHFFFAOYSA-N
XLogP8.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinolin-6-ol
CID 137125914
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-7-fluoroisoquinoline-6-sulfonic acid
CID 121333962
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-N-(1,3-oxazol-2-yl)isoquinoline-6-sulfonamide
CID 121333853
1-fluoro-3-[3-(2-methoxyphenyl)phenyl]benzene
CID 175734991
1-(2,3-dimethoxyphenyl)-6,7-dimethoxyisoquinoline;hydrochloride
CID 3029064
5-chloro-3-(3-fluorophenyl)-2-methoxyquinoline
CID 122693573
3-(3-fluorophenyl)-4,5-dimethoxypyridine
CID 174673027
1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
CID 54476721
6-benzylsulfanyl-1-(4-chloro-2-methoxy-5-methylphenyl)isoquinoline
CID 121333873
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
CID 144758797
4-(3-chloro-4-methoxyphenyl)-5-(3-fluorophenyl)-2H-triazole
CID 59983923
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
CID 71518068

Frequently Asked Questions

What is the IUPAC name of 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline?
The IUPAC name of 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline (CID 123658453) is 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline.
What is the SMILES notation for 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline?
The canonical SMILES for 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline is COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc3c(cc12)-c1ccccc1CS3.
What is the InChIKey of 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline?
The InChIKey is OYRQHCWDZKXUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClFNOS/c1-33-27-15-22(17-6-4-7-20(31)11-17)26(30)14-25(27)29-23-13-24-21-8-3-2-5-19(21)16-34-28(24)12-18(23)9-10-32-29/h2-15H,16H2,1H3.
What are the key properties of 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline?
11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline has a molecular weight of 484.00 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-5H-isothiochromeno[3,4-g]isoquinoline is sourced from PubChem (CID 123658453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).