9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

C33H33FN8O — CID 11786504

About 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one

9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (PubChem CID 11786504) has the molecular formula C33H33FN8O and a molecular weight of 576.68 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

Molecular Properties

• Compound Name: 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
• PubChem CID: 11786504
• Molecular Formula: C33H33FN8O
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.28
• IUPAC Name: 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
• SMILES: Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)C)CC4)c(F)c3)nc2n2c3ccccc3nc12
• InChI: InChI=1S/C33H33FN8O/c1-20(2)39-14-16-40(17-15-39)27-13-12-23(18-25(27)34)36-32-35-19-24-30(38-32)41-28-11-6-5-10-26(28)37-33(41)42(31(24)43)29-21(3)8-7-9-22(29)4/h5-13,18-20H,14-17H2,1-4H3,(H,35,36,38)
• InChIKey: USIOPIVBTCNBPB-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 83.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

The IUPAC name of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one (CID 11786504) is 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one.

What is the SMILES notation for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

The canonical SMILES for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C(C)C)CC4)c(F)c3)nc2n2c3ccccc3nc12.

What is the InChIKey of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

The InChIKey is USIOPIVBTCNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O/c1-20(2)39-14-16-40(17-15-39)27-13-12-23(18-25(27)34)36-32-35-19-24-30(38-32)41-28-11-6-5-10-26(28)37-33(41)42(31(24)43)29-21(3)8-7-9-22(29)4/h5-13,18-20H,14-17H2,1-4H3,(H,35,36,38).

What are the key properties of 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one?

9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one has a molecular weight of 576.68 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2,6-dimethylphenyl)-4-[3-fluoro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one is sourced from PubChem (CID 11786504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).