8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione

C18H10F4N2O2S — CID 156520656

IUPAC8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(-c4ccc(F)cc4)c(C(F)(F)F)cc13)SCC=C2
InChIInChI=1S/C18H10F4N2O2S/c19-10-4-2-9(3-5-10)13-12(18(20,21)22)8-11-14-15(13)27-7-1-6-24(14)17(26)23-16(11)25/h1-6,8H,7H2,(H,23,25,26)
InChIKeyMNICHENKGSLHRJ-UHFFFAOYSA-N
MW394.35 g/mol
LogP4.09
Rot. Bonds1

About 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione

8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione (PubChem CID 156520656) has the molecular formula C18H10F4N2O2S and a molecular weight of 394.35 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione.

Molecular Properties

Compound Name8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione
PubChem CID156520656
Molecular FormulaC18H10F4N2O2S
Molecular Weight394.35 g/mol
Exact Mass394.04
IUPAC Name8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione
SMILESO=c1[nH]c(=O)n2c3c(c(-c4ccc(F)cc4)c(C(F)(F)F)cc13)SCC=C2
InChIInChI=1S/C18H10F4N2O2S/c19-10-4-2-9(3-5-10)13-12(18(20,21)22)8-11-14-15(13)27-7-1-6-24(14)17(26)23-16(11)25/h1-6,8H,7H2,(H,23,25,26)
InChIKeyMNICHENKGSLHRJ-UHFFFAOYSA-N
XLogP4.09
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione with MolForge

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Related Compounds

(12S)-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione;sulfane
CID 165014099
8-(2,4-difluorophenyl)-12-(dimethylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 156520113
(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541432
2-[2,4-dioxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-trien-8-yl]-5-fluorobenzonitrile
CID 164542124
(12S)-8-(2,4-difluorophenyl)-12-[(1-methylazetidin-3-yl)methyl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 163227101
(12S)-8-(2,4-difluorophenyl)-12-[methyl(2,2,2-trifluoroethyl)amino]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 156520860
(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541512
(12R)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520184
4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-thiophen-3-yl-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 169267741
8-(5-chloro-2,4-difluorophenyl)-12-(hydroxymethyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 156520954
(12S)-8-(2,4-difluorophenyl)-7-methyl-12-[methyl(2,2,2-trifluoroethyl)amino]-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-2,4-dione
CID 165074338
8-(4-fluorophenyl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164739997

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione?
The IUPAC name of 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione (CID 156520656) is 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione.
What is the SMILES notation for 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione?
The canonical SMILES for 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione is O=c1[nH]c(=O)n2c3c(c(-c4ccc(F)cc4)c(C(F)(F)F)cc13)SCC=C2.
What is the InChIKey of 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione?
The InChIKey is MNICHENKGSLHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N2O2S/c19-10-4-2-9(3-5-10)13-12(18(20,21)22)8-11-14-15(13)27-7-1-6-24(14)17(26)23-16(11)25/h1-6,8H,7H2,(H,23,25,26).
What are the key properties of 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione?
8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione has a molecular weight of 394.35 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),12-tetraene-2,4-dione is sourced from PubChem (CID 156520656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).