(2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol

C53H54F3N7O2S — CID 177266082

About (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol

(2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol (PubChem CID 177266082) has the molecular formula C53H54F3N7O2S and a molecular weight of 910.12 g/mol. Its IUPAC name is (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol
• PubChem CID: 177266082
• Molecular Formula: C53H54F3N7O2S
• Molecular Weight: 910.12 g/mol
• Exact Mass: 909.40
• IUPAC Name: (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol
• SMILES: CC1=C(c2c(F)cc(F)cc2F)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)CN(c4ccc(C6=N[C@@H](C)c7nnc(C)n7-c7sc(C)c(C)c76)cc4)C5)CC3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C53H54F3N7O2S/c1-30-33(4)66-52-47(30)49(57-32(3)51-59-58-34(5)63(51)52)36-6-10-40(11-7-36)62-28-53(29-62)18-22-60(23-19-53)27-35-16-20-61(21-17-35)39-12-8-37(9-13-39)50-46(48-43(55)24-38(54)25-44(48)56)31(2)42-26-41(64)14-15-45(42)65-50/h6-15,24-26,32,35,50,64H,16-23,27-29H2,1-5H3/t32-,50+/m0/s1
• InChIKey: QIGJITWSYKNIOW-PWLRGSKHSA-N
• XLogP: 11.17
• TPSA: 82.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.12
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

The IUPAC name of (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol (CID 177266082) is (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol.

What is the SMILES notation for (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

The canonical SMILES for (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol is CC1=C(c2c(F)cc(F)cc2F)[C@@H](c2ccc(N3CCC(CN4CCC5(CC4)CN(c4ccc(C6=N[C@@H](C)c7nnc(C)n7-c7sc(C)c(C)c76)cc4)C5)CC3)cc2)Oc2ccc(O)cc21.

What is the InChIKey of (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

The InChIKey is QIGJITWSYKNIOW-PWLRGSKHSA-N. The full InChI is InChI=1S/C53H54F3N7O2S/c1-30-33(4)66-52-47(30)49(57-32(3)51-59-58-34(5)63(51)52)36-6-10-40(11-7-36)62-28-53(29-62)18-22-60(23-19-53)27-35-16-20-61(21-17-35)39-12-8-37(9-13-39)50-46(48-43(55)24-38(54)25-44(48)56)31(2)42-26-41(64)14-15-45(42)65-50/h6-15,24-26,32,35,50,64H,16-23,27-29H2,1-5H3/t32-,50+/m0/s1.

What are the key properties of (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

(2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol has a molecular weight of 910.12 g/mol, XLogP of 11.17, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-methyl-2-[4-[4-[[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]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidin-1-yl]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol is sourced from PubChem (CID 177266082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).