2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H22F2N4O4S — CID 156547938

About 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156547938) has the molecular formula C26H22F2N4O4S and a molecular weight of 524.55 g/mol. Its IUPAC name is 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 156547938
• Molecular Formula: C26H22F2N4O4S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.13
• IUPAC Name: 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N(C2c3ccc(F)c(F)c3CN3CCSc4cccc2c43)C2COCCN12
• InChI: InChI=1S/C26H22F2N4O4S/c27-17-5-4-14-16(21(17)28)12-29-9-11-37-19-3-1-2-15(23(19)29)22(14)32-20-13-36-10-8-30(20)26(35)24-25(34)18(33)6-7-31(24)32/h1-7,20,22,34H,8-13H2
• InChIKey: LQHZEJKIQBZWHS-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156547938) is 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccc(F)c(F)c3CN3CCSc4cccc2c43)C2COCCN12.

What is the InChIKey of 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is LQHZEJKIQBZWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4O4S/c27-17-5-4-14-16(21(17)28)12-29-9-11-37-19-3-1-2-15(23(19)29)22(14)32-20-13-36-10-8-30(20)26(35)24-25(34)18(33)6-7-31(24)32/h1-7,20,22,34H,8-13H2.

What are the key properties of 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 524.55 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,5-difluoro-15-thia-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 156547938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).