7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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

C28H19F6NO4S — CID 59240821

IUPAC7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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)c1Sc1cccc(C(F)(F)F)c1)-c1ccc(C(F)(F)F)cc1C31CCCCC1
InChIInChI=1S/C28H19F6NO4S/c29-27(30,31)14-5-4-6-16(11-14)40-23-22(36)21-19(39-25(23)38)13-20-26(9-2-1-3-10-26)17-12-15(28(32,33)34)7-8-18(17)35(20)24(21)37/h4-8,11-13,36H,1-3,9-10H2
InChIKeyOPKNQWOCDHHNLZ-UHFFFAOYSA-N
MW579.52 g/mol
LogP7.40
Rot. Bonds2

About 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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

7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 59240821) has the molecular formula C28H19F6NO4S and a molecular weight of 579.52 g/mol. Its IUPAC name is 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 Name7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 CID59240821
Molecular FormulaC28H19F6NO4S
Molecular Weight579.52 g/mol
Exact Mass579.09
IUPAC Name7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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)c1Sc1cccc(C(F)(F)F)c1)-c1ccc(C(F)(F)F)cc1C31CCCCC1
InChIInChI=1S/C28H19F6NO4S/c29-27(30,31)14-5-4-6-16(11-14)40-23-22(36)21-19(39-25(23)38)13-20-26(9-2-1-3-10-26)17-12-15(28(32,33)34)7-8-18(17)35(20)24(21)37/h4-8,11-13,36H,1-3,9-10H2
InChIKeyOPKNQWOCDHHNLZ-UHFFFAOYSA-N
XLogP7.40
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 59240821) is 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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)c1Sc1cccc(C(F)(F)F)c1)-c1ccc(C(F)(F)F)cc1C31CCCCC1.
What is the InChIKey of 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 OPKNQWOCDHHNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F6NO4S/c29-27(30,31)14-5-4-6-16(11-14)40-23-22(36)21-19(39-25(23)38)13-20-26(9-2-1-3-10-26)17-12-15(28(32,33)34)7-8-18(17)35(20)24(21)37/h4-8,11-13,36H,1-3,9-10H2.
What are the key properties of 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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?
7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 579.52 g/mol, XLogP of 7.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-14-(trifluoromethyl)-6-[3-(trifluoromethyl)phenyl]sulfanylspiro[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 59240821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).