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

C27H22FNO4S — CID 59240765

IUPAC14-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
SMILESCc1ccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C2(CCCCC2)c2cc(F)ccc2-4)cc1
InChIInChI=1S/C27H22FNO4S/c1-15-5-8-17(9-6-15)34-24-23(30)22-20(33-26(24)32)14-21-27(11-3-2-4-12-27)18-13-16(28)7-10-19(18)29(21)25(22)31/h5-10,13-14,30H,2-4,11-12H2,1H3
InChIKeyTWCMBPSYBRHJOC-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.81
Rot. Bonds2

About 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

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 (PubChem CID 59240765) has the molecular formula C27H22FNO4S and a molecular weight of 475.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID59240765
Molecular FormulaC27H22FNO4S
Molecular Weight475.54 g/mol
Exact Mass475.13
IUPAC Name14-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
SMILESCc1ccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C2(CCCCC2)c2cc(F)ccc2-4)cc1
InChIInChI=1S/C27H22FNO4S/c1-15-5-8-17(9-6-15)34-24-23(30)22-20(33-26(24)32)14-21-27(11-3-2-4-12-27)18-13-16(28)7-10-19(18)29(21)25(22)31/h5-10,13-14,30H,2-4,11-12H2,1H3
InChIKeyTWCMBPSYBRHJOC-UHFFFAOYSA-N
XLogP5.81
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-Hydroxy-11,11-dimethyl-2H-pyrano[2',3':4,5]pyrido[1,2-A]indole-2,5(11H)-dione
CID 54677760
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-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
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
13,15-Difluoro-7-hydroxy-6-(3-methoxyphenyl)sulfanyl-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 59240748
10-(4-Fluorophenyl)-6-hydroxy-5-(4-methylphenyl)sulfanyl-3-oxa-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),5,12(16),13-pentaene-4,8-dione
CID 59240754
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
4-Fluoro-15-(3-fluorophenyl)sulfanyl-16-hydroxy-19-phenyl-13-oxa-19-azatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),15-hexaene-14,18-dione
CID 59240768
6-(4-Fluorophenyl)-4-hydroxy-7-phenyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyrano[3,2-c]pyridine-2,5-dione
CID 59240777
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C2(CCCCC2)c2cc(F)ccc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is TWCMBPSYBRHJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4S/c1-15-5-8-17(9-6-15)34-24-23(30)22-20(33-26(24)32)14-21-27(11-3-2-4-12-27)18-13-16(28)7-10-19(18)29(21)25(22)31/h5-10,13-14,30H,2-4,11-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 475.54 g/mol, XLogP of 5.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59240765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).