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

C51H55F2N7O3S — CID 177266584

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

4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol (PubChem CID 177266584) has the molecular formula C51H55F2N7O3S and a molecular weight of 884.11 g/mol. Its IUPAC name is 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol
• PubChem CID: 177266584
• Molecular Formula: C51H55F2N7O3S
• Molecular Weight: 884.11 g/mol
• Exact Mass: 883.41
• IUPAC Name: 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol
• SMILES: COc1cc(N2CCN(CC3(O)CCN(c4ccc(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)c(F)c4)CC3)CC2)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C51H55F2N7O3S/c1-30-32(3)64-50-46(30)48(54-31(2)49-56-55-33(4)60(49)50)42-15-11-37(27-44(42)53)58-20-18-51(62,19-21-58)29-57-22-24-59(25-23-57)38-12-16-43(45(28-38)63-5)47-40(34-6-9-36(52)10-7-34)14-8-35-26-39(61)13-17-41(35)47/h6-7,9-13,15-17,26-28,31,40,47,61-62H,8,14,18-25,29H2,1-5H3/t31-,40+,47-/m0/s1
• InChIKey: GUBZSGHQIJWBLQ-YQRJYMGTSA-N
• XLogP: 9.17
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.11
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol (CID 177266584) is 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol.

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

The canonical SMILES for 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol is COc1cc(N2CCN(CC3(O)CCN(c4ccc(C5=N[C@@H](C)c6nnc(C)n6-c6sc(C)c(C)c65)c(F)c4)CC3)CC2)ccc1[C@@H]1c2ccc(O)cc2CC[C@@H]1c1ccc(F)cc1.

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

The InChIKey is GUBZSGHQIJWBLQ-YQRJYMGTSA-N. The full InChI is InChI=1S/C51H55F2N7O3S/c1-30-32(3)64-50-46(30)48(54-31(2)49-56-55-33(4)60(49)50)42-15-11-37(27-44(42)53)58-20-18-51(62,19-21-58)29-57-22-24-59(25-23-57)38-12-16-43(45(28-38)63-5)47-40(34-6-9-36(52)10-7-34)14-8-35-26-39(61)13-17-41(35)47/h6-7,9-13,15-17,26-28,31,40,47,61-62H,8,14,18-25,29H2,1-5H3/t31-,40+,47-/m0/s1.

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

4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol has a molecular weight of 884.11 g/mol, XLogP of 9.17, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[(1S,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxyphenyl]piperazin-1-yl]methyl]-1-[3-fluoro-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]piperidin-4-ol is sourced from PubChem (CID 177266584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).