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

C24H17F2NO4S — CID 59240875

IUPAC13,15-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
SMILESCc1cccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C(C)(C)c2c(F)cc(F)cc2-4)c1
InChIInChI=1S/C24H17F2NO4S/c1-11-5-4-6-13(7-11)32-21-20(28)18-16(31-23(21)30)10-17-24(2,3)19-14(26)8-12(25)9-15(19)27(17)22(18)29/h4-10,28H,1-3H3
InChIKeyKANGBSXVCQHLKY-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.03
Rot. Bonds2

About 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

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 (PubChem CID 59240875) has the molecular formula C24H17F2NO4S and a molecular weight of 453.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,15-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
PubChem CID59240875
Molecular FormulaC24H17F2NO4S
Molecular Weight453.47 g/mol
Exact Mass453.08
IUPAC Name13,15-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
SMILESCc1cccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C(C)(C)c2c(F)cc(F)cc2-4)c1
InChIInChI=1S/C24H17F2NO4S/c1-11-5-4-6-13(7-11)32-21-20(28)18-16(31-23(21)30)10-17-24(2,3)19-14(26)8-12(25)9-15(19)27(17)22(18)29/h4-10,28H,1-3H3
InChIKeyKANGBSXVCQHLKY-UHFFFAOYSA-N
XLogP5.03
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Sc2c(O)c3c(=O)n4c(cc3oc2=O)C(C)(C)c2c(F)cc(F)cc2-4)c1.
What is the InChIKey of 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?
The InChIKey is KANGBSXVCQHLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2NO4S/c1-11-5-4-6-13(7-11)32-21-20(28)18-16(31-23(21)30)10-17-24(2,3)19-14(26)8-12(25)9-15(19)27(17)22(18)29/h4-10,28H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 453.47 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59240875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).