2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H19F2N3O4S — CID 156548502

About 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156548502) has the molecular formula C26H19F2N3O4S and a molecular weight of 507.52 g/mol. Its IUPAC name is 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 156548502
• Molecular Formula: C26H19F2N3O4S
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.11
• IUPAC Name: 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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)c3Cc3scc4cccc2c34)C2COCCN12
• InChI: InChI=1S/C26H19F2N3O4S/c27-17-5-4-14-16(22(17)28)10-19-21-13(12-36-19)2-1-3-15(21)23(14)31-20-11-35-9-8-29(20)26(34)24-25(33)18(32)6-7-30(24)31/h1-7,12,20,23,33H,8-11H2
• InChIKey: LNYONXBCCFGSGX-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156548502) is 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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)c3Cc3scc4cccc2c34)C2COCCN12.

What is the InChIKey of 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is LNYONXBCCFGSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O4S/c27-17-5-4-14-16(22(17)28)10-19-21-13(12-36-19)2-1-3-15(21)23(14)31-20-11-35-9-8-29(20)26(34)24-25(33)18(32)6-7-30(24)31/h1-7,12,20,23,33H,8-11H2.

What are the key properties of 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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 507.52 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-difluoro-11-thiatetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,10(17),12,14-heptaen-2-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 156548502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).