3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C52H58FN8O7P — CID 176798344

About 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798344) has the molecular formula C52H58FN8O7P and a molecular weight of 957.06 g/mol. Its IUPAC name is 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176798344
• Molecular Formula: C52H58FN8O7P
• Molecular Weight: 957.06 g/mol
• Exact Mass: 956.42
• IUPAC Name: 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)C3CC3N(C(=O)c3cn5cc([C@H]6CCOC(C)(C)C6)ccc5c3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4C)c2=O)cc1OC
• InChI: InChI=1S/C52H58FN8O7P/c1-10-69(65,11-2)41-15-13-34(22-40(41)66-9)58-17-18-59(50(58)64)46-42-31(6)60(39-23-36(39)45(42)55-61(46)35-20-28(3)44(53)29(4)21-35)47(62)37-27-57-26-33(32-16-19-67-51(7,8)25-32)12-14-38(57)43(37)52(24-30(52)5)48-54-49(63)68-56-48/h12-15,17-18,20-22,26-27,30-32,36,39H,10-11,16,19,23-25H2,1-9H3,(H,54,56,63)/t30-,31-,32-,36?,39?,52+/m0/s1
• InChIKey: RAUXDVCJOCSIBX-YWYBPRHCSA-N
• XLogP: 8.61
• TPSA: 163.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.06
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798344) is 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is CCP(=O)(CC)c1ccc(-n2ccn(-c3c4c(nn3-c3cc(C)c(F)c(C)c3)C3CC3N(C(=O)c3cn5cc([C@H]6CCOC(C)(C)C6)ccc5c3[C@@]3(c5noc(=O)[nH]5)C[C@@H]3C)[C@H]4C)c2=O)cc1OC.

What is the InChIKey of 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is RAUXDVCJOCSIBX-YWYBPRHCSA-N. The full InChI is InChI=1S/C52H58FN8O7P/c1-10-69(65,11-2)41-15-13-34(22-40(41)66-9)58-17-18-59(50(58)64)46-42-31(6)60(39-23-36(39)45(42)55-61(46)35-20-28(3)44(53)29(4)21-35)47(62)37-27-57-26-33(32-16-19-67-51(7,8)25-32)12-14-38(57)43(37)52(24-30(52)5)48-54-49(63)68-56-48/h12-15,17-18,20-22,26-27,30-32,36,39H,10-11,16,19,23-25H2,1-9H3,(H,54,56,63)/t30-,31-,32-,36?,39?,52+/m0/s1.

What are the key properties of 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 957.06 g/mol, XLogP of 8.61, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S)-1-[2-[(6S)-8-[3-(4-diethylphosphoryl-3-methoxyphenyl)-2-oxoimidazol-1-yl]-9-(4-fluoro-3,5-dimethylphenyl)-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).