2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone

C53H48F3N7O5S — CID 177266429

About 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone

2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone (PubChem CID 177266429) has the molecular formula C53H48F3N7O5S and a molecular weight of 952.07 g/mol. Its IUPAC name is 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone
• PubChem CID: 177266429
• Molecular Formula: C53H48F3N7O5S
• Molecular Weight: 952.07 g/mol
• Exact Mass: 951.34
• IUPAC Name: 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone
• SMILES: CC1=C(c2c(F)cc(F)cc2F)[C@H](c2ccc(OCC(=O)N3CCCC4(CCN(c5ccc(C6=N[C@@H](Cc7ncco7)c7nnc(C)n7-c7sc(C)c(C)c76)cc5)C4)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C53H48F3N7O5S/c1-29-31(3)69-52-47(29)49(58-42(25-44-57-18-21-66-44)51-60-59-32(4)63(51)52)33-6-10-36(11-7-33)61-20-17-53(27-61)16-5-19-62(28-53)45(65)26-67-38-13-8-34(9-14-38)50-46(48-40(55)22-35(54)23-41(48)56)30(2)39-24-37(64)12-15-43(39)68-50/h6-15,18,21-24,42,50,64H,5,16-17,19-20,25-28H2,1-4H3/t42-,50-,53?/m0/s1
• InChIKey: OERRXMGCPIMRIX-APRGHWCMSA-N
• XLogP: 10.46
• TPSA: 131.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.07
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone?

The IUPAC name of 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone (CID 177266429) is 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone.

What is the SMILES notation for 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone?

The canonical SMILES for 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone is CC1=C(c2c(F)cc(F)cc2F)[C@H](c2ccc(OCC(=O)N3CCCC4(CCN(c5ccc(C6=N[C@@H](Cc7ncco7)c7nnc(C)n7-c7sc(C)c(C)c76)cc5)C4)C3)cc2)Oc2ccc(O)cc21.

What is the InChIKey of 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone?

The InChIKey is OERRXMGCPIMRIX-APRGHWCMSA-N. The full InChI is InChI=1S/C53H48F3N7O5S/c1-29-31(3)69-52-47(29)49(58-42(25-44-57-18-21-66-44)51-60-59-32(4)63(51)52)33-6-10-36(11-7-33)61-20-17-53(27-61)16-5-19-62(28-53)45(65)26-67-38-13-8-34(9-14-38)50-46(48-40(55)22-35(54)23-41(48)56)30(2)39-24-37(64)12-15-43(39)68-50/h6-15,18,21-24,42,50,64H,5,16-17,19-20,25-28H2,1-4H3/t42-,50-,53?/m0/s1.

What are the key properties of 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone?

2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone has a molecular weight of 952.07 g/mol, XLogP of 10.46, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2S)-6-hydroxy-4-methyl-3-(2,4,6-trifluorophenyl)-2H-chromen-2-yl]phenoxy]-1-[2-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-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[4.5]decan-7-yl]ethanone is sourced from PubChem (CID 177266429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).