1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide

C27H19FN4O4S — CID 121333854

IUPAC1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(F)c(C)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIInChI=1S/C27H19FN4O4S/c1-16-11-17(3-6-24(16)28)22-14-25(35-2)23(13-19(22)15-29)27-21-5-4-20(12-18(21)7-9-30-27)37(33,34)32-26-8-10-36-31-26/h3-14H,1-2H3,(H,31,32)
InChIKeyVOUCLBNXNQZWMX-UHFFFAOYSA-N
MW514.54 g/mol
LogP5.69
Rot. Bonds6

About 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide

1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide (PubChem CID 121333854) has the molecular formula C27H19FN4O4S and a molecular weight of 514.54 g/mol. Its IUPAC name is 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
PubChem CID121333854
Molecular FormulaC27H19FN4O4S
Molecular Weight514.54 g/mol
Exact Mass514.11
IUPAC Name1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide
SMILESCOc1cc(-c2ccc(F)c(C)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIInChI=1S/C27H19FN4O4S/c1-16-11-17(3-6-24(16)28)22-14-25(35-2)23(13-19(22)15-29)27-21-5-4-20(12-18(21)7-9-30-27)37(33,34)32-26-8-10-36-31-26/h3-14H,1-2H3,(H,31,32)
InChIKeyVOUCLBNXNQZWMX-UHFFFAOYSA-N
XLogP5.69
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?
The IUPAC name of 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide (CID 121333854) is 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?
The canonical SMILES for 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide is COc1cc(-c2ccc(F)c(C)c2)c(C#N)cc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12.
What is the InChIKey of 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?
The InChIKey is VOUCLBNXNQZWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN4O4S/c1-16-11-17(3-6-24(16)28)22-14-25(35-2)23(13-19(22)15-29)27-21-5-4-20(12-18(21)7-9-30-27)37(33,34)32-26-8-10-36-31-26/h3-14H,1-2H3,(H,31,32).
What are the key properties of 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide?
1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide has a molecular weight of 514.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfonamide is sourced from PubChem (CID 121333854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).