1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol

C51H54F3N7O3S — CID 177266670

About 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol

1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol (PubChem CID 177266670) has the molecular formula C51H54F3N7O3S and a molecular weight of 902.10 g/mol. Its IUPAC name is 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol
• PubChem CID: 177266670
• Molecular Formula: C51H54F3N7O3S
• Molecular Weight: 902.10 g/mol
• Exact Mass: 901.40
• IUPAC Name: 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol
• SMILES: COc1cc(N2CCN(CC3(O)CCN(c4cc(F)c(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)cc4F)CC3)CC2)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1
• InChI: InChI=1S/C51H54F3N7O3S/c1-29-31(3)65-50-46(29)48(55-30(2)49-57-56-32(4)61(49)50)38-24-41(53)43(26-40(38)52)59-17-15-51(63,16-18-59)28-58-19-21-60(22-20-58)44-27-45(64-5)39(25-42(44)54)47-36(33-9-7-6-8-10-33)13-11-34-23-35(62)12-14-37(34)47/h6-10,12,14,23-27,30,36,47,62-63H,11,13,15-22,28H2,1-5H3/t30-,36+,47-/m0/s1
• InChIKey: PYBNAQSWWMUSOW-VXVYLVEOSA-N
• XLogP: 9.31
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.10
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol (CID 177266670) is 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol is COc1cc(N2CCN(CC3(O)CCN(c4cc(F)c(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)cc4F)CC3)CC2)c(F)cc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccccc1.

What is the InChIKey of 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol?

The InChIKey is PYBNAQSWWMUSOW-VXVYLVEOSA-N. The full InChI is InChI=1S/C51H54F3N7O3S/c1-29-31(3)65-50-46(29)48(55-30(2)49-57-56-32(4)61(49)50)38-24-41(53)43(26-40(38)52)59-17-15-51(63,16-18-59)28-58-19-21-60(22-20-58)44-27-45(64-5)39(25-42(44)54)47-36(33-9-7-6-8-10-33)13-11-34-23-35(62)12-14-37(34)47/h6-10,12,14,23-27,30,36,47,62-63H,11,13,15-22,28H2,1-5H3/t30-,36+,47-/m0/s1.

What are the key properties of 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol?

1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol has a molecular weight of 902.10 g/mol, XLogP of 9.31, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-difluoro-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]-4-[[4-[2-fluoro-4-[(1S,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methoxyphenyl]piperazin-1-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 177266670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).