2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one

C29H26F2N4O3S — CID 155015782

About 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one

2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one (PubChem CID 155015782) has the molecular formula C29H26F2N4O3S and a molecular weight of 548.62 g/mol. Its IUPAC name is 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one.

Molecular Properties

• Compound Name: 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
• PubChem CID: 155015782
• Molecular Formula: C29H26F2N4O3S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.17
• IUPAC Name: 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one
• SMILES: CC1(C)CCN2C(=O)C3=C(O)C(O)C=CN3N(C3c4ccccc4-c4scnc4-c4c3ccc(F)c4F)C2C1
• InChI: InChI=1S/C29H26F2N4O3S/c1-29(2)10-12-33-20(13-29)35(34-11-9-19(36)26(37)25(34)28(33)38)24-15-5-3-4-6-16(15)27-23(32-14-39-27)21-17(24)7-8-18(30)22(21)31/h3-9,11,14,19-20,24,36-37H,10,12-13H2,1-2H3
• InChIKey: UEASPQJWVFAFPT-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

The IUPAC name of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one (CID 155015782) is 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one.

What is the SMILES notation for 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

The canonical SMILES for 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one is CC1(C)CCN2C(=O)C3=C(O)C(O)C=CN3N(C3c4ccccc4-c4scnc4-c4c3ccc(F)c4F)C2C1.

What is the InChIKey of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

The InChIKey is UEASPQJWVFAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O3S/c1-29(2)10-12-33-20(13-29)35(34-11-9-19(36)26(37)25(34)28(33)38)24-15-5-3-4-6-16(15)27-23(32-14-39-27)21-17(24)7-8-18(30)22(21)31/h3-9,11,14,19-20,24,36-37H,10,12-13H2,1-2H3.

What are the key properties of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one?

2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one has a molecular weight of 548.62 g/mol, XLogP of 5.32, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11,12-dihydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-9-one is sourced from PubChem (CID 155015782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).