6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione

C27H19F4NO4S — CID 59240762

IUPAC6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
SMILESO=c1oc2cc3n(c(=O)c2c(O)c1Sc1ccccc1F)-c1ccc(C(F)(F)F)cc1C31CCCCC1
InChIInChI=1S/C27H19F4NO4S/c28-16-6-2-3-7-19(16)37-23-22(33)21-18(36-25(23)35)13-20-26(10-4-1-5-11-26)15-12-14(27(29,30)31)8-9-17(15)32(20)24(21)34/h2-3,6-9,12-13,33H,1,4-5,10-11H2
InChIKeyTTYSZFBTEIZZPM-UHFFFAOYSA-N
MW529.51 g/mol
LogP6.52
Rot. Bonds2

About 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione

6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (PubChem CID 59240762) has the molecular formula C27H19F4NO4S and a molecular weight of 529.51 g/mol. Its IUPAC name is 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.

Molecular Properties

Compound Name6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
PubChem CID59240762
Molecular FormulaC27H19F4NO4S
Molecular Weight529.51 g/mol
Exact Mass529.10
IUPAC Name6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione
SMILESO=c1oc2cc3n(c(=O)c2c(O)c1Sc1ccccc1F)-c1ccc(C(F)(F)F)cc1C31CCCCC1
InChIInChI=1S/C27H19F4NO4S/c28-16-6-2-3-7-19(16)37-23-22(33)21-18(36-25(23)35)13-20-26(10-4-1-5-11-26)15-12-14(27(29,30)31)8-9-17(15)32(20)24(21)34/h2-3,6-9,12-13,33H,1,4-5,10-11H2
InChIKeyTTYSZFBTEIZZPM-UHFFFAOYSA-N
XLogP6.52
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
The IUPAC name of 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione (CID 59240762) is 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione.
What is the SMILES notation for 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
The canonical SMILES for 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is O=c1oc2cc3n(c(=O)c2c(O)c1Sc1ccccc1F)-c1ccc(C(F)(F)F)cc1C31CCCCC1.
What is the InChIKey of 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
The InChIKey is TTYSZFBTEIZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4NO4S/c28-16-6-2-3-7-19(16)37-23-22(33)21-18(36-25(23)35)13-20-26(10-4-1-5-11-26)15-12-14(27(29,30)31)8-9-17(15)32(20)24(21)34/h2-3,6-9,12-13,33H,1,4-5,10-11H2.
What are the key properties of 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione?
6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione has a molecular weight of 529.51 g/mol, XLogP of 6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)sulfanyl-7-hydroxy-14-(trifluoromethyl)spiro[4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-17,1'-cyclohexane]-5,9-dione is sourced from PubChem (CID 59240762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).