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

C29H19F2NO4S — CID 59240768

About 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

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 (PubChem CID 59240768) has the molecular formula C29H19F2NO4S and a molecular weight of 515.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59240768
• Molecular Formula: C29H19F2NO4S
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.10
• IUPAC Name: 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
• SMILES: O=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Sc1cccc(F)c1)-c1cc(F)ccc1CCC3
• InChI: InChI=1S/C29H19F2NO4S/c30-17-7-5-10-20(14-17)37-27-25(33)23-26(36-29(27)35)21-11-4-6-16-12-13-18(31)15-22(16)24(21)32(28(23)34)19-8-2-1-3-9-19/h1-3,5,7-10,12-15,33H,4,6,11H2
• InChIKey: SFICFJXZOIWJQW-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 72.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=c1oc2c3c(n(-c4ccccc4)c(=O)c2c(O)c1Sc1cccc(F)c1)-c1cc(F)ccc1CCC3.

What is the InChIKey of 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?

The InChIKey is SFICFJXZOIWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F2NO4S/c30-17-7-5-10-20(14-17)37-27-25(33)23-26(36-29(27)35)21-11-4-6-16-12-13-18(31)15-22(16)24(21)32(28(23)34)19-8-2-1-3-9-19/h1-3,5,7-10,12-15,33H,4,6,11H2.

What are the key properties of 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?

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 has a molecular weight of 515.54 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59240768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).