4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide

C25H16ClF2N3O4S — CID 144758872

IUPAC4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide
SMILESCOc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-c1c[nH]c(=O)c2cc(S(=O)Nc3ccon3)ccc12
InChIInChI=1S/C25H16ClF2N3O4S/c1-34-23-11-18(13-6-14(26)8-15(27)7-13)22(28)10-19(23)21-12-29-25(32)20-9-16(2-3-17(20)21)36(33)31-24-4-5-35-30-24/h2-12H,1H3,(H,29,32)(H,30,31)
InChIKeyQZCLVOLNRRIBFK-UHFFFAOYSA-N
MW527.94 g/mol
LogP5.93
Rot. Bonds6

About 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide

4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide (PubChem CID 144758872) has the molecular formula C25H16ClF2N3O4S and a molecular weight of 527.94 g/mol. Its IUPAC name is 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide.

Molecular Properties

Compound Name4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide
PubChem CID144758872
Molecular FormulaC25H16ClF2N3O4S
Molecular Weight527.94 g/mol
Exact Mass527.05
IUPAC Name4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide
SMILESCOc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-c1c[nH]c(=O)c2cc(S(=O)Nc3ccon3)ccc12
InChIInChI=1S/C25H16ClF2N3O4S/c1-34-23-11-18(13-6-14(26)8-15(27)7-13)22(28)10-19(23)21-12-29-25(32)20-9-16(2-3-17(20)21)36(33)31-24-4-5-35-30-24/h2-12H,1H3,(H,29,32)(H,30,31)
InChIKeyQZCLVOLNRRIBFK-UHFFFAOYSA-N
XLogP5.93
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.94
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-chlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144759172
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-3-ethyl-N-(1,2-oxazol-3-yl)quinoline-7-sulfinamide
CID 144758797
1-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-4-methyl-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfinamide
CID 144758919
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;1-[4-(3,5-dichlorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide;methane;phosphane
CID 159791613
1-(2-methoxy-4-phenylphenyl)-N-(1,2-oxazol-3-yl)isoquinoline-6-sulfinamide
CID 144758688
7-chloro-4-methoxy-2H-isoquinolin-1-one
CID 22250200
3-(3-chloro-5-fluorophenyl)-1,2-oxazole
CID 165442186
1-[5-chloro-4-(3-chloro-5-fluorophenyl)-2-methoxyphenyl]-3-methyl-1-[5-(1,2-oxazol-3-ylsulfamoyl)-2-pyridinyl]urea
CID 134201193
5-(3-chloro-5-fluorophenyl)-1H-pyrimidine-2,4-dione
CID 53222344
1-[4-(3,5-difluorophenyl)-5-fluoro-2-methoxyphenyl]-7-methyl-N-(1,2-oxazol-3-yl)-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134261901
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
CID 145149280
4-[5-chloro-4-(3-fluorophenyl)-2-methoxyphenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxoisoquinoline-7-sulfonamide;trifluoromethanesulfonic acid
CID 121333900

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide?
The IUPAC name of 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide (CID 144758872) is 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide.
What is the SMILES notation for 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide?
The canonical SMILES for 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide is COc1cc(-c2cc(F)cc(Cl)c2)c(F)cc1-c1c[nH]c(=O)c2cc(S(=O)Nc3ccon3)ccc12.
What is the InChIKey of 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide?
The InChIKey is QZCLVOLNRRIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2N3O4S/c1-34-23-11-18(13-6-14(26)8-15(27)7-13)22(28)10-19(23)21-12-29-25(32)20-9-16(2-3-17(20)21)36(33)31-24-4-5-35-30-24/h2-12H,1H3,(H,29,32)(H,30,31).
What are the key properties of 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide?
4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide has a molecular weight of 527.94 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-N-(1,2-oxazol-3-yl)-1-oxo-2H-isoquinoline-7-sulfinamide is sourced from PubChem (CID 144758872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).