4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol

C47H50F4N10O2 — CID 161402678

About 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol

4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol (PubChem CID 161402678) has the molecular formula C47H50F4N10O2 and a molecular weight of 862.98 g/mol. Its IUPAC name is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol.

Molecular Properties

• Compound Name: 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol
• PubChem CID: 161402678
• Molecular Formula: C47H50F4N10O2
• Molecular Weight: 862.98 g/mol
• Exact Mass: 862.41
• IUPAC Name: 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol
• SMILES: C[C@@H]1CN(c2ccc3nc(CC4COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1.C[C@@H]1CN(c2ccc3nc(CCCO)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1
• InChI: InChI=1S/C24H25F2N5O.C23H25F2N5O/c1-13-9-30(10-14(2)27-13)23-4-3-19-24(29-23)31-21-8-18(26)17(25)6-16(21)7-22(31)20(28-19)5-15-11-32-12-15;1-13-11-29(12-14(2)26-13)22-6-5-19-23(28-22)30-20-10-17(25)16(24)8-15(20)9-21(30)18(27-19)4-3-7-31/h3-4,6-8,13-15,27H,5,9-12H2,1-2H3;5-6,8-10,13-14,26,31H,3-4,7,11-12H2,1-2H3/t2*13-,14+
• InChIKey: VULAJTXDAYYKCP-GUNRKWSJSA-N
• XLogP: 7.11
• TPSA: 120.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.98
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol?

The IUPAC name of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol (CID 161402678) is 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol.

What is the SMILES notation for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol?

The canonical SMILES for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol is C[C@@H]1CN(c2ccc3nc(CC4COC4)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1.C[C@@H]1CN(c2ccc3nc(CCCO)c4cc5cc(F)c(F)cc5n4c3n2)C[C@H](C)N1.

What is the InChIKey of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol?

The InChIKey is VULAJTXDAYYKCP-GUNRKWSJSA-N. The full InChI is InChI=1S/C24H25F2N5O.C23H25F2N5O/c1-13-9-30(10-14(2)27-13)23-4-3-19-24(29-23)31-21-8-18(26)17(25)6-16(21)7-22(31)20(28-19)5-15-11-32-12-15;1-13-11-29(12-14(2)26-13)22-6-5-19-23(28-22)30-20-10-17(25)16(24)8-15(20)9-21(30)18(27-19)4-3-7-31/h3-4,6-8,13-15,27H,5,9-12H2,1-2H3;5-6,8-10,13-14,26,31H,3-4,7,11-12H2,1-2H3/t2*13-,14+.

What are the key properties of 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol?

4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol has a molecular weight of 862.98 g/mol, XLogP of 7.11, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-9-(oxetan-3-ylmethyl)-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaene;3-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-14,15-difluoro-1,3,8-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,8,10,12,14,16-octaen-9-yl]propan-1-ol is sourced from PubChem (CID 161402678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).