11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H20F4N4O4 — CID 156548523

About 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156548523) has the molecular formula C26H20F4N4O4 and a molecular weight of 528.46 g/mol. Its IUPAC name is 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 156548523
• Molecular Formula: C26H20F4N4O4
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.14
• IUPAC Name: 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-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)c3CN3CC(F)(F)c4cccc2c43)C2COCCN12
• InChI: InChI=1S/C26H20F4N4O4/c27-17-5-4-13-15(20(17)28)10-31-12-26(29,30)16-3-1-2-14(22(16)31)21(13)34-19-11-38-9-8-32(19)25(37)23-24(36)18(35)6-7-33(23)34/h1-7,19,21,36H,8-12H2
• InChIKey: KTZZMBLPTORHHL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156548523) is 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-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)c3CN3CC(F)(F)c4cccc2c43)C2COCCN12.

What is the InChIKey of 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is KTZZMBLPTORHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N4O4/c27-17-5-4-13-15(20(17)28)10-31-12-26(29,30)16-3-1-2-14(22(16)31)21(13)34-19-11-38-9-8-32(19)25(37)23-24(36)18(35)6-7-33(23)34/h1-7,19,21,36H,8-12H2.

What are the key properties of 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 528.46 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-hydroxy-2-(6,7,12,12-tetrafluoro-10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 156548523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).