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

C23H14Cl2FNO4S — CID 54748985

IUPAC13,15-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
SMILESCC1(C)c2c(Cl)cc(Cl)cc2-n2c1cc1oc(=O)c(Sc3cccc(F)c3)c(O)c1c2=O
InChIInChI=1S/C23H14Cl2FNO4S/c1-23(2)16-9-15-17(21(29)27(16)14-7-10(24)6-13(25)18(14)23)19(28)20(22(30)31-15)32-12-5-3-4-11(26)8-12/h3-9,28H,1-2H3
InChIKeyZKXSGCCDIXHVOV-UHFFFAOYSA-N
MW490.34 g/mol
LogP5.89
Rot. Bonds2

About 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

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 (PubChem CID 54748985) has the molecular formula C23H14Cl2FNO4S and a molecular weight of 490.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,15-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
PubChem CID54748985
Molecular FormulaC23H14Cl2FNO4S
Molecular Weight490.34 g/mol
Exact Mass489.00
IUPAC Name13,15-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
SMILESCC1(C)c2c(Cl)cc(Cl)cc2-n2c1cc1oc(=O)c(Sc3cccc(F)c3)c(O)c1c2=O
InChIInChI=1S/C23H14Cl2FNO4S/c1-23(2)16-9-15-17(21(29)27(16)14-7-10(24)6-13(25)18(14)23)19(28)20(22(30)31-15)32-12-5-3-4-11(26)8-12/h3-9,28H,1-2H3
InChIKeyZKXSGCCDIXHVOV-UHFFFAOYSA-N
XLogP5.89
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2c(Cl)cc(Cl)cc2-n2c1cc1oc(=O)c(Sc3cccc(F)c3)c(O)c1c2=O.
What is the InChIKey of 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?
The InChIKey is ZKXSGCCDIXHVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FNO4S/c1-23(2)16-9-15-17(21(29)27(16)14-7-10(24)6-13(25)18(14)23)19(28)20(22(30)31-15)32-12-5-3-4-11(26)8-12/h3-9,28H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 490.34 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54748985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).