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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C30H26F2N4O3 — CID 155016136

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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155016136) has the molecular formula C30H26F2N4O3 and a molecular weight of 528.56 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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 155016136
• Molecular Formula: C30H26F2N4O3
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.20
• 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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: CC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N(C3c4ccccc4-n4cccc4-c4c3ccc(F)c4F)C2C1
• InChI: InChI=1S/C30H26F2N4O3/c1-30(2)12-15-34-23(16-30)36(35-14-11-22(37)28(38)27(35)29(34)39)26-17-6-3-4-7-20(17)33-13-5-8-21(33)24-18(26)9-10-19(31)25(24)32/h3-11,13-14,23,26,38H,12,15-16H2,1-2H3
• InChIKey: AFLWIBBKJZLMHG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155016136) 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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N(C3c4ccccc4-n4cccc4-c4c3ccc(F)c4F)C2C1.

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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is AFLWIBBKJZLMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N4O3/c1-30(2)12-15-34-23(16-30)36(35-14-11-22(37)28(38)27(35)29(34)39)26-17-6-3-4-7-20(17)33-13-5-8-21(33)24-18(26)9-10-19(31)25(24)32/h3-11,13-14,23,26,38H,12,15-16H2,1-2H3.

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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 528.56 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155016136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).