6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione

C23H16FNO4S — CID 59241500

IUPAC6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione
SMILESCC1(C)c2ccccc2-n2c1cc1oc(=O)c(Sc3ccc(F)cc3)c(O)c1c2=O
InChIInChI=1S/C23H16FNO4S/c1-23(2)14-5-3-4-6-15(14)25-17(23)11-16-18(21(25)27)19(26)20(22(28)29-16)30-13-9-7-12(24)8-10-13/h3-11,26H,1-2H3
InChIKeyUPIVHVAUWBOIJS-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.58
Rot. Bonds2

About 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione

6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione (PubChem CID 59241500) has the molecular formula C23H16FNO4S and a molecular weight of 421.45 g/mol. Its IUPAC name is 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione.

Molecular Properties

Compound Name6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione
PubChem CID59241500
Molecular FormulaC23H16FNO4S
Molecular Weight421.45 g/mol
Exact Mass421.08
IUPAC Name6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione
SMILESCC1(C)c2ccccc2-n2c1cc1oc(=O)c(Sc3ccc(F)cc3)c(O)c1c2=O
InChIInChI=1S/C23H16FNO4S/c1-23(2)14-5-3-4-6-15(14)25-17(23)11-16-18(21(25)27)19(26)20(22(28)29-16)30-13-9-7-12(24)8-10-13/h3-11,26H,1-2H3
InChIKeyUPIVHVAUWBOIJS-UHFFFAOYSA-N
XLogP4.58
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?
The IUPAC name of 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione (CID 59241500) is 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione.
What is the SMILES notation for 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?
The canonical SMILES for 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione is CC1(C)c2ccccc2-n2c1cc1oc(=O)c(Sc3ccc(F)cc3)c(O)c1c2=O.
What is the InChIKey of 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?
The InChIKey is UPIVHVAUWBOIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FNO4S/c1-23(2)14-5-3-4-6-15(14)25-17(23)11-16-18(21(25)27)19(26)20(22(28)29-16)30-13-9-7-12(24)8-10-13/h3-11,26H,1-2H3.
What are the key properties of 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione?
6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione has a molecular weight of 421.45 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)sulfanyl-7-hydroxy-17,17-dimethyl-4-oxa-10-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),6,11,13,15-hexaene-5,9-dione is sourced from PubChem (CID 59241500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).