6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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

C27H22FNO5S — CID 59241373

IUPAC6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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
SMILESCOc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4cccc(F)c4)c(O)c3c(=O)n1-2
InChIInChI=1S/C27H22FNO5S/c1-33-16-8-9-19-18(13-16)27(10-3-2-4-11-27)21-14-20-22(25(31)29(19)21)23(30)24(26(32)34-20)35-17-7-5-6-15(28)12-17/h5-9,12-14,30H,2-4,10-11H2,1H3
InChIKeyKDGDZUKIVFETOT-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.51
Rot. Bonds3

About 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 59241373) has the molecular formula C27H22FNO5S and a molecular weight of 491.54 g/mol. Its IUPAC name is 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 CID59241373
Molecular FormulaC27H22FNO5S
Molecular Weight491.54 g/mol
Exact Mass491.12
IUPAC Name6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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
SMILESCOc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4cccc(F)c4)c(O)c3c(=O)n1-2
InChIInChI=1S/C27H22FNO5S/c1-33-16-8-9-19-18(13-16)27(10-3-2-4-11-27)21-14-20-22(25(31)29(19)21)23(30)24(26(32)34-20)35-17-7-5-6-15(28)12-17/h5-9,12-14,30H,2-4,10-11H2,1H3
InChIKeyKDGDZUKIVFETOT-UHFFFAOYSA-N
XLogP5.51
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 59241373) is 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 COc1ccc2c(c1)C1(CCCCC1)c1cc3oc(=O)c(Sc4cccc(F)c4)c(O)c3c(=O)n1-2.
What is the InChIKey of 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 KDGDZUKIVFETOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO5S/c1-33-16-8-9-19-18(13-16)27(10-3-2-4-11-27)21-14-20-22(25(31)29(19)21)23(30)24(26(32)34-20)35-17-7-5-6-15(28)12-17/h5-9,12-14,30H,2-4,10-11H2,1H3.
What are the key properties of 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 491.54 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)sulfanyl-7-hydroxy-14-methoxyspiro[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 59241373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).