14-bromo-7-hydroxy-6-[2-(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

C27H19BrF3NO4S — CID 59240744

IUPAC14-bromo-7-hydroxy-6-[2-(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)c1Sc1ccccc1C(F)(F)F)-c1ccc(Br)cc1C31CCCCC1
InChIInChI=1S/C27H19BrF3NO4S/c28-14-8-9-17-16(12-14)26(10-4-1-5-11-26)20-13-18-21(24(34)32(17)20)22(33)23(25(35)36-18)37-19-7-3-2-6-15(19)27(29,30)31/h2-3,6-9,12-13,33H,1,4-5,10-11H2
InChIKeyDJAFYHYUPNOWAD-UHFFFAOYSA-N
MW590.42 g/mol
LogP7.15
Rot. Bonds2

About 14-bromo-7-hydroxy-6-[2-(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

14-bromo-7-hydroxy-6-[2-(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 59240744) has the molecular formula C27H19BrF3NO4S and a molecular weight of 590.42 g/mol. Its IUPAC name is 14-bromo-7-hydroxy-6-[2-(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 Name14-bromo-7-hydroxy-6-[2-(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 CID59240744
Molecular FormulaC27H19BrF3NO4S
Molecular Weight590.42 g/mol
Exact Mass589.02
IUPAC Name14-bromo-7-hydroxy-6-[2-(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)c1Sc1ccccc1C(F)(F)F)-c1ccc(Br)cc1C31CCCCC1
InChIInChI=1S/C27H19BrF3NO4S/c28-14-8-9-17-16(12-14)26(10-4-1-5-11-26)20-13-18-21(24(34)32(17)20)22(33)23(25(35)36-18)37-19-7-3-2-6-15(19)27(29,30)31/h2-3,6-9,12-13,33H,1,4-5,10-11H2
InChIKeyDJAFYHYUPNOWAD-UHFFFAOYSA-N
XLogP7.15
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.42
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-bromo-7-hydroxy-6-[2-(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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Related Compounds

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
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
14-Fluoro-6-(4-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 59240868
13,15-Difluoro-7-hydroxy-17,17-dimethyl-6-(3-methylphenyl)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 59240875
13,15-Difluoro-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 59240887

Frequently Asked Questions

What is the IUPAC name of 14-bromo-7-hydroxy-6-[2-(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 14-bromo-7-hydroxy-6-[2-(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 59240744) is 14-bromo-7-hydroxy-6-[2-(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 14-bromo-7-hydroxy-6-[2-(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 14-bromo-7-hydroxy-6-[2-(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)c1Sc1ccccc1C(F)(F)F)-c1ccc(Br)cc1C31CCCCC1.
What is the InChIKey of 14-bromo-7-hydroxy-6-[2-(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 DJAFYHYUPNOWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3NO4S/c28-14-8-9-17-16(12-14)26(10-4-1-5-11-26)20-13-18-21(24(34)32(17)20)22(33)23(25(35)36-18)37-19-7-3-2-6-15(19)27(29,30)31/h2-3,6-9,12-13,33H,1,4-5,10-11H2.
What are the key properties of 14-bromo-7-hydroxy-6-[2-(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?
14-bromo-7-hydroxy-6-[2-(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 590.42 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-7-hydroxy-6-[2-(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 59240744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).