2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C35H24F2N4O6 — CID 155016191

About 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155016191) has the molecular formula C35H24F2N4O6 and a molecular weight of 634.60 g/mol. Its IUPAC name is 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 155016191
• Molecular Formula: C35H24F2N4O6
• Molecular Weight: 634.60 g/mol
• Exact Mass: 634.17
• IUPAC Name: 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1OC(Oc2c3n(ccc2=O)N(C2c4ccccc4-n4cccc4-c4c2ccc(F)c4F)C2COCCN2C3=O)c2ccccc21
• InChI: InChI=1S/C35H24F2N4O6/c36-23-12-11-22-28(29(23)37)25-10-5-14-38(25)24-9-4-3-8-21(24)30(22)41-27-18-45-17-16-39(27)33(43)31-32(26(42)13-15-40(31)41)46-35-20-7-2-1-6-19(20)34(44)47-35/h1-15,27,30,35H,16-18H2
• InChIKey: PQHQTJMKMFYMLX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 95.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.60
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155016191) is 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-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-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1OC(Oc2c3n(ccc2=O)N(C2c4ccccc4-n4cccc4-c4c2ccc(F)c4F)C2COCCN2C3=O)c2ccccc21.

What is the InChIKey of 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is PQHQTJMKMFYMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2N4O6/c36-23-12-11-22-28(29(23)37)25-10-5-14-38(25)24-9-4-3-8-21(24)30(22)41-27-18-45-17-16-39(27)33(43)31-32(26(42)13-15-40(31)41)46-35-20-7-2-1-6-19(20)34(44)47-35/h1-15,27,30,35H,16-18H2.

What are the key properties of 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 634.60 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8,9-difluoro-2-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-13-yl)-11-[(3-oxo-1H-2-benzofuran-1-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155016191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).