benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol

C51H60FN7O2S — CID 177319382

About benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol

benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177319382) has the molecular formula C51H60FN7O2S and a molecular weight of 854.15 g/mol. Its IUPAC name is benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177319382
• Molecular Formula: C51H60FN7O2S
• Molecular Weight: 854.15 g/mol
• Exact Mass: 853.45
• IUPAC Name: benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1ccc(F)cc1N1CCN(CC2(O)CCN(c3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)CC2)CC1.Oc1ccc2c(c1)CCCC2.c1ccccc1
• InChI: InChI=1S/C35H42FN7OS.C10H12O.C6H6/c1-22-6-9-28(36)20-30(22)42-18-16-40(17-19-42)21-35(44)12-14-41(15-13-35)29-10-7-27(8-11-29)32-31-23(2)25(4)45-34(31)43-26(5)38-39-33(43)24(3)37-32;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h6-11,20,24,44H,12-19,21H2,1-5H3;5-7,11H,1-4H2;1-6H/t24-;;/m0../s1
• InChIKey: BGZUUPRPAFQXCT-ASMAMLKCSA-N
• XLogP: 9.72
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.15
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol (CID 177319382) is benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol is Cc1ccc(F)cc1N1CCN(CC2(O)CCN(c3ccc(C4=N[C@@H](C)c5nnc(C)n5-c5sc(C)c(C)c54)cc3)CC2)CC1.Oc1ccc2c(c1)CCCC2.c1ccccc1.

What is the InChIKey of benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is BGZUUPRPAFQXCT-ASMAMLKCSA-N. The full InChI is InChI=1S/C35H42FN7OS.C10H12O.C6H6/c1-22-6-9-28(36)20-30(22)42-18-16-40(17-19-42)21-35(44)12-14-41(15-13-35)29-10-7-27(8-11-29)32-31-23(2)25(4)45-34(31)43-26(5)38-39-33(43)24(3)37-32;11-10-6-5-8-3-1-2-4-9(8)7-10;1-2-4-6-5-3-1/h6-11,20,24,44H,12-19,21H2,1-5H3;5-7,11H,1-4H2;1-6H/t24-;;/m0../s1.

What are the key properties of benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol?

benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 854.15 g/mol, XLogP of 9.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;4-[[4-(5-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-1-[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;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177319382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).