6-(3-chlorophenyl)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

C27H19ClF3NO4S — CID 59240800

IUPAC6-(3-chlorophenyl)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)c1Sc1cccc(Cl)c1)-c1ccc(C(F)(F)F)cc1C31CCCCC1
InChIInChI=1S/C27H19ClF3NO4S/c28-15-5-4-6-16(12-15)37-23-22(33)21-19(36-25(23)35)13-20-26(9-2-1-3-10-26)17-11-14(27(29,30)31)7-8-18(17)32(20)24(21)34/h4-8,11-13,33H,1-3,9-10H2
InChIKeyUWSGKMPRAXWTEL-UHFFFAOYSA-N
MW545.97 g/mol
LogP7.04
Rot. Bonds2

About 6-(3-chlorophenyl)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-(3-chlorophenyl)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 59240800) has the molecular formula C27H19ClF3NO4S and a molecular weight of 545.97 g/mol. Its IUPAC name is 6-(3-chlorophenyl)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-(3-chlorophenyl)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 CID59240800
Molecular FormulaC27H19ClF3NO4S
Molecular Weight545.97 g/mol
Exact Mass545.07
IUPAC Name6-(3-chlorophenyl)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)c1Sc1cccc(Cl)c1)-c1ccc(C(F)(F)F)cc1C31CCCCC1
InChIInChI=1S/C27H19ClF3NO4S/c28-15-5-4-6-16(12-15)37-23-22(33)21-19(36-25(23)35)13-20-26(9-2-1-3-10-26)17-11-14(27(29,30)31)7-8-18(17)32(20)24(21)34/h4-8,11-13,33H,1-3,9-10H2
InChIKeyUWSGKMPRAXWTEL-UHFFFAOYSA-N
XLogP7.04
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.97
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(3-chlorophenyl)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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Related Compounds

13,15-Dichloro-6-(3-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 54748985
14-Chloro-6-(2-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240745
13,15-Difluoro-7-hydroxy-17,17-dimethyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240746
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
14-Fluoro-7-hydroxy-6-(4-methylphenyl)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 59240765
14-Fluoro-6-(3-fluorophenyl)sulfanyl-7-hydroxyspiro[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 59240784
13,15-Difluoro-7-hydroxy-17,17-dimethyl-6-phenylsulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240802
7-Hydroxy-17,17-dimethyl-6-phenylsulfanyl-14-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240804
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
6-(2-Fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240825
6-(3-Chlorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-13-(trifluoromethyl)-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240834
14-Fluoro-7-hydroxy-17,17-dimethyl-6-[4-(trifluoromethyl)phenyl]sulfanyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11(16),12,14-hexaene-5,9-dione
CID 59240851

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)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-(3-chlorophenyl)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 59240800) is 6-(3-chlorophenyl)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-(3-chlorophenyl)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-(3-chlorophenyl)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)c1Sc1cccc(Cl)c1)-c1ccc(C(F)(F)F)cc1C31CCCCC1.
What is the InChIKey of 6-(3-chlorophenyl)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 UWSGKMPRAXWTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF3NO4S/c28-15-5-4-6-16(12-15)37-23-22(33)21-19(36-25(23)35)13-20-26(9-2-1-3-10-26)17-11-14(27(29,30)31)7-8-18(17)32(20)24(21)34/h4-8,11-13,33H,1-3,9-10H2.
What are the key properties of 6-(3-chlorophenyl)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-(3-chlorophenyl)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 545.97 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)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 59240800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).