11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C23H19FN2O3S — CID 123548509

IUPAC11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)COCC4c2ccccc2)cc1
InChIInChI=1S/C23H19FN2O3S/c1-30(27,28)17-9-7-16(8-10-17)18-12-26-22(11-20(18)24)25-21-14-29-13-19(23(21)26)15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3
InChIKeyUSUNEGIBXURGFN-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.21
Rot. Bonds3

About 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 123548509) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID123548509
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)COCC4c2ccccc2)cc1
InChIInChI=1S/C23H19FN2O3S/c1-30(27,28)17-9-7-16(8-10-17)18-12-26-22(11-20(18)24)25-21-14-29-13-19(23(21)26)15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3
InChIKeyUSUNEGIBXURGFN-UHFFFAOYSA-N
XLogP4.21
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene with MolForge

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Related Compounds

(3R)-10-fluoro-11-[4-(1-methylsulfonylethyl)phenyl]-3-phenyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 139504206
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153425
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-12-(4-methylsulfonylphenyl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 118152416
3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 139504113
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
(3R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-(6-methylsulfonyl-3-pyridinyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153595
3-[3-(difluoromethoxy)phenyl]-11-fluoro-12-(2-morpholin-4-ylpyrimidin-5-yl)-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152488
(3S)-3-[2-(difluoromethoxy)phenyl]-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153316
(3R)-3-[2-(difluoromethoxy)phenyl]-5-methyl-11-(4-methylsulfonylphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153488
1-fluoro-5-methyl-2-(4-methylsulfonylphenyl)-4-prop-1-enylbenzene
CID 123694254
1-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-phenyl-2H-pyrrol-5-one
CID 10319221

Frequently Asked Questions

What is the IUPAC name of 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 123548509) is 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is CS(=O)(=O)c1ccc(-c2cn3c4c(nc3cc2F)COCC4c2ccccc2)cc1.
What is the InChIKey of 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is USUNEGIBXURGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-30(27,28)17-9-7-16(8-10-17)18-12-26-22(11-20(18)24)25-21-14-29-13-19(23(21)26)15-5-3-2-4-6-15/h2-12,19H,13-14H2,1H3.
What are the key properties of 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 422.48 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-12-(4-methylsulfonylphenyl)-3-phenyl-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 123548509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).