(2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol

C50H49F3N6O3S — CID 177266252

About (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol

(2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol (PubChem CID 177266252) has the molecular formula C50H49F3N6O3S and a molecular weight of 871.04 g/mol. Its IUPAC name is (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol.

Molecular Properties

• Compound Name: (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol
• PubChem CID: 177266252
• Molecular Formula: C50H49F3N6O3S
• Molecular Weight: 871.04 g/mol
• Exact Mass: 870.35
• IUPAC Name: (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol
• SMILES: CC1=C(c2c(F)cc(F)cc2F)[C@@H](c2ccc(OCCN3CCC[C@@]4(CCN(c5ccc(C6=N[C@@H](C)c7nnc(C)n7-c7sc(C)c(C)c76)cc5)C4)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C50H49F3N6O3S/c1-28-31(4)63-49-44(28)46(54-30(3)48-56-55-32(5)59(48)49)33-7-11-36(12-8-33)58-20-18-50(27-58)17-6-19-57(26-50)21-22-61-38-14-9-34(10-15-38)47-43(45-40(52)23-35(51)24-41(45)53)29(2)39-25-37(60)13-16-42(39)62-47/h7-16,23-25,30,47,60H,6,17-22,26-27H2,1-5H3/t30-,47+,50+/m0/s1
• InChIKey: OOAASPVPGBHVNR-JJXUYNFKSA-N
• XLogP: 10.72
• TPSA: 88.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	10.72
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-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

The IUPAC name of (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol (CID 177266252) is (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol.

What is the SMILES notation for (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

The canonical SMILES for (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol is CC1=C(c2c(F)cc(F)cc2F)[C@@H](c2ccc(OCCN3CCC[C@@]4(CCN(c5ccc(C6=N[C@@H](C)c7nnc(C)n7-c7sc(C)c(C)c76)cc5)C4)C3)cc2)Oc2ccc(O)cc21.

What is the InChIKey of (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

The InChIKey is OOAASPVPGBHVNR-JJXUYNFKSA-N. The full InChI is InChI=1S/C50H49F3N6O3S/c1-28-31(4)63-49-44(28)46(54-30(3)48-56-55-32(5)59(48)49)33-7-11-36(12-8-33)58-20-18-50(27-58)17-6-19-57(26-50)21-22-61-38-14-9-34(10-15-38)47-43(45-40(52)23-35(51)24-41(45)53)29(2)39-25-37(60)13-16-42(39)62-47/h7-16,23-25,30,47,60H,6,17-22,26-27H2,1-5H3/t30-,47+,50+/m0/s1.

What are the key properties of (2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol?

(2R)-4-methyl-2-[4-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol has a molecular weight of 871.04 g/mol, XLogP of 10.72, 8 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-[2-[(5R)-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]-2,9-diazaspiro[4.5]decan-9-yl]ethoxy]phenyl]-3-(2,4,6-trifluorophenyl)-2H-chromen-6-ol is sourced from PubChem (CID 177266252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).