7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene

C54H59F3N6O2S — CID 177319534

About 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene

7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene (PubChem CID 177319534) has the molecular formula C54H59F3N6O2S and a molecular weight of 913.17 g/mol. Its IUPAC name is 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene.

Molecular Properties

• Compound Name: 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene
• PubChem CID: 177319534
• Molecular Formula: C54H59F3N6O2S
• Molecular Weight: 913.17 g/mol
• Exact Mass: 912.44
• IUPAC Name: 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC4(CCC(O)(CN5CCC(c6cc(F)c([C@@H]7CCCc8cc(O)ccc87)c(F)c6)CC5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.Fc1ccccc1
• InChI: InChI=1S/C48H54F2N6O2S.C6H5F/c1-28-30(3)59-46-42(28)44(51-29(2)45-53-52-31(4)56(45)46)33-8-10-36(11-9-33)55-25-47(26-55)16-18-48(58,19-17-47)27-54-20-14-32(15-21-54)35-23-40(49)43(41(50)24-35)39-7-5-6-34-22-37(57)12-13-38(34)39;7-6-4-2-1-3-5-6/h8-13,22-24,29,32,39,57-58H,5-7,14-21,25-27H2,1-4H3;1-5H/t29-,39+;/m0./s1
• InChIKey: WSFAUHNBNHFXGT-IIBDCZLRSA-N
• XLogP: 11.43
• TPSA: 90.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.17
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene?

The IUPAC name of 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene (CID 177319534) is 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene.

What is the SMILES notation for 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene?

The canonical SMILES for 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene is Cc1sc2c(c1C)C(c1ccc(N3CC4(CCC(O)(CN5CCC(c6cc(F)c([C@@H]7CCCc8cc(O)ccc87)c(F)c6)CC5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.Fc1ccccc1.

What is the InChIKey of 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene?

The InChIKey is WSFAUHNBNHFXGT-IIBDCZLRSA-N. The full InChI is InChI=1S/C48H54F2N6O2S.C6H5F/c1-28-30(3)59-46-42(28)44(51-29(2)45-53-52-31(4)56(45)46)33-8-10-36(11-9-33)55-25-47(26-55)16-18-48(58,19-17-47)27-54-20-14-32(15-21-54)35-23-40(49)43(41(50)24-35)39-7-5-6-34-22-37(57)12-13-38(34)39;7-6-4-2-1-3-5-6/h8-13,22-24,29,32,39,57-58H,5-7,14-21,25-27H2,1-4H3;1-5H/t29-,39+;/m0./s1.

What are the key properties of 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene?

7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene has a molecular weight of 913.17 g/mol, XLogP of 11.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[3,5-difluoro-4-[(1R)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]methyl]-2-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[3.5]nonan-7-ol;fluorobenzene is sourced from PubChem (CID 177319534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).