(5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C53H58FN7OS — CID 177266156

About (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266156) has the molecular formula C53H58FN7OS and a molecular weight of 860.16 g/mol. Its IUPAC name is (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266156
• Molecular Formula: C53H58FN7OS
• Molecular Weight: 860.16 g/mol
• Exact Mass: 859.44
• IUPAC Name: (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC(CC4(F)CCN(CC5CN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C53H58FN7OS/c1-33-35(3)63-52-48(33)50(55-34(2)51-57-56-36(4)61(51)52)41-12-17-44(18-13-41)59-29-37(30-59)27-53(54)22-24-58(25-23-53)28-38-31-60(32-38)43-15-10-40(11-16-43)49-46(39-8-6-5-7-9-39)20-14-42-26-45(62)19-21-47(42)49/h5-13,15-19,21,26,34,37-38,46,49,62H,14,20,22-25,27-32H2,1-4H3/t34-,46+,49-/m0/s1
• InChIKey: OONHXZYOXWQSNQ-IPQMAGFWSA-N
• XLogP: 10.50
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.16
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266156) is (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(N3CC(CC4(F)CCN(CC5CN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is OONHXZYOXWQSNQ-IPQMAGFWSA-N. The full InChI is InChI=1S/C53H58FN7OS/c1-33-35(3)63-52-48(33)50(55-34(2)51-57-56-36(4)61(51)52)41-12-17-44(18-13-41)59-29-37(30-59)27-53(54)22-24-58(25-23-53)28-38-31-60(32-38)43-15-10-40(11-16-43)49-46(39-8-6-5-7-9-39)20-14-42-26-45(62)19-21-47(42)49/h5-13,15-19,21,26,34,37-38,46,49,62H,14,20,22-25,27-32H2,1-4H3/t34-,46+,49-/m0/s1.

What are the key properties of (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 860.16 g/mol, XLogP of 10.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-5-[4-[3-[[4-fluoro-4-[[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]azetidin-3-yl]methyl]piperidin-1-yl]methyl]azetidin-1-yl]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).