(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

C25H23FN2O2S — CID 139504206

IUPAC(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
SMILESCC(c1ccc(-c2cn3c4c(nc3cc2F)CC[C@@H]4c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H23FN2O2S/c1-16(31(2,29)30)17-8-10-19(11-9-17)21-15-28-24(14-22(21)26)27-23-13-12-20(25(23)28)18-6-4-3-5-7-18/h3-11,14-16,20H,12-13H2,1-2H3/t16?,20-/m1/s1
InChIKeyXMJFKVWZNCZLIE-OTOKDRCRSA-N
MW434.54 g/mol
LogP5.32
Rot. Bonds4

About (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

(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 (PubChem CID 139504206) has the molecular formula C25H23FN2O2S and a molecular weight of 434.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139504206
Molecular FormulaC25H23FN2O2S
Molecular Weight434.54 g/mol
Exact Mass434.15
IUPAC Name(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
SMILESCC(c1ccc(-c2cn3c4c(nc3cc2F)CC[C@@H]4c2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C25H23FN2O2S/c1-16(31(2,29)30)17-8-10-19(11-9-17)21-15-28-24(14-22(21)26)27-23-13-12-20(25(23)28)18-6-4-3-5-7-18/h3-11,14-16,20H,12-13H2,1-2H3/t16?,20-/m1/s1
InChIKeyXMJFKVWZNCZLIE-OTOKDRCRSA-N
XLogP5.32
TPSA51.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
1-fluoro-2-[4-(1-methylsulfonylethyl)phenyl]benzene
CID 21496263
(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)-11-bromo-3-(2-chlorophenyl)-10-fluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 139504207
(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
(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
(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153476
12-bromo-3-[2-(difluoromethoxy)phenyl]-11-fluoro-4-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 118152390
N-[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]methanesulfonamide
CID 139927457
3-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-2-(methoxymethyl)-6-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]imidazo[1,2-a]pyridine
CID 118235793
(3R,5R)-3-[2-(difluoromethoxy)phenyl]-10-fluoro-11-[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-5-yl]-5-methyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153444

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(c1ccc(-c2cn3c4c(nc3cc2F)CC[C@@H]4c2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is XMJFKVWZNCZLIE-OTOKDRCRSA-N. The full InChI is InChI=1S/C25H23FN2O2S/c1-16(31(2,29)30)17-8-10-19(11-9-17)21-15-28-24(14-22(21)26)27-23-13-12-20(25(23)28)18-6-4-3-5-7-18/h3-11,14-16,20H,12-13H2,1-2H3/t16?,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 434.54 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139504206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).