(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine

C26H23FN2O3S — CID 134959923

IUPAC(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine
SMILESCc1ccc(S(=O)(=O)n2cc(C3OC(c4ccccc4)=NC[C@]3(C)F)c3ccccc32)cc1
InChIInChI=1S/C26H23FN2O3S/c1-18-12-14-20(15-13-18)33(30,31)29-16-22(21-10-6-7-11-23(21)29)24-26(2,27)17-28-25(32-24)19-8-4-3-5-9-19/h3-16,24H,17H2,1-2H3/t24?,26-/m0/s1
InChIKeyFBTUMTZVEGGORA-JKGBFCRXSA-N
MW462.55 g/mol
LogP5.43
Rot. Bonds4

About (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine

(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine (PubChem CID 134959923) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine.

Molecular Properties

Compound Name(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine
PubChem CID134959923
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine
SMILESCc1ccc(S(=O)(=O)n2cc(C3OC(c4ccccc4)=NC[C@]3(C)F)c3ccccc32)cc1
InChIInChI=1S/C26H23FN2O3S/c1-18-12-14-20(15-13-18)33(30,31)29-16-22(21-10-6-7-11-23(21)29)24-26(2,27)17-28-25(32-24)19-8-4-3-5-9-19/h3-16,24H,17H2,1-2H3/t24?,26-/m0/s1
InChIKeyFBTUMTZVEGGORA-JKGBFCRXSA-N
XLogP5.43
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine?
The IUPAC name of (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine (CID 134959923) is (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine.
What is the SMILES notation for (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine?
The canonical SMILES for (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine is Cc1ccc(S(=O)(=O)n2cc(C3OC(c4ccccc4)=NC[C@]3(C)F)c3ccccc32)cc1.
What is the InChIKey of (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine?
The InChIKey is FBTUMTZVEGGORA-JKGBFCRXSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c1-18-12-14-20(15-13-18)33(30,31)29-16-22(21-10-6-7-11-23(21)29)24-26(2,27)17-28-25(32-24)19-8-4-3-5-9-19/h3-16,24H,17H2,1-2H3/t24?,26-/m0/s1.
What are the key properties of (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine?
(5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine has a molecular weight of 462.55 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-5-methyl-6-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-phenyl-4,6-dihydro-1,3-oxazine is sourced from PubChem (CID 134959923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).