bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C149H156F5N17O23 — CID 161147307

About bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 161147307) has the molecular formula C149H156F5N17O23 and a molecular weight of 2647.97 g/mol. Its IUPAC name is bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 161147307
• Molecular Formula: C149H156F5N17O23
• Molecular Weight: 2647.97 g/mol
• Exact Mass: 2646.15
• IUPAC Name: bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)Cc1ccc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c1.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c(-c2ccc(F)nc2)cc1C.COc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2.COc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2.O=C1OC2(CCN(Cc3cnc(-c4ccccc4)nc3-c3ccc(F)cc3)CC2)CN1c1ccccc1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C30H31F3N2O2.C30H27FN4O2.2C29H34N4O5.C28H30FN3O3.3CO2/c1-20(2)14-21-8-9-24(25-16-27(32)28(33)17-26(25)31)22(15-21)18-34-12-10-30(11-13-34)19-35(29(36)37-30)23-6-4-3-5-7-23;31-25-13-11-22(12-14-25)27-24(19-32-28(33-27)23-7-3-1-4-8-23)20-34-17-15-30(16-18-34)21-35(29(36)37-30)26-9-5-2-6-10-26;2*1-28(2,3)33-18-21(25(30-33)23-7-5-6-8-24(23)37-4)17-31-15-13-29(14-16-31)19-32(27(36)38-29)22-11-9-20(10-12-22)26(34)35;1-3-34-25-16-22(24(15-20(25)2)21-9-10-26(29)30-17-21)18-31-13-11-28(12-14-31)19-32(27(33)35-28)23-7-5-4-6-8-23;3*2-1-3/h3-9,15-17,20H,10-14,18-19H2,1-2H3;1-14,19H,15-18,20-21H2;2*5-12,18H,13-17,19H2,1-4H3,(H,34,35);4-10,15-17H,3,11-14,18-19H2,1-2H3
• InChIKey: UOFOAPARZVKVCX-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 442.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 29
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.97
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 161147307) is bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)Cc1ccc(-c2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c1.CCOc1cc(CN2CCC3(CC2)CN(c2ccccc2)C(=O)O3)c(-c2ccc(F)nc2)cc1C.COc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2.COc1ccccc1-c1nn(C(C)(C)C)cc1CN1CCC2(CC1)CN(c1ccc(C(=O)O)cc1)C(=O)O2.O=C1OC2(CCN(Cc3cnc(-c4ccccc4)nc3-c3ccc(F)cc3)CC2)CN1c1ccccc1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is UOFOAPARZVKVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O2.C30H27FN4O2.2C29H34N4O5.C28H30FN3O3.3CO2/c1-20(2)14-21-8-9-24(25-16-27(32)28(33)17-26(25)31)22(15-21)18-34-12-10-30(11-13-34)19-35(29(36)37-30)23-6-4-3-5-7-23;31-25-13-11-22(12-14-25)27-24(19-32-28(33-27)23-7-3-1-4-8-23)20-34-17-15-30(16-18-34)21-35(29(36)37-30)26-9-5-2-6-10-26;2*1-28(2,3)33-18-21(25(30-33)23-7-5-6-8-24(23)37-4)17-31-15-13-29(14-16-31)19-32(27(36)38-29)22-11-9-20(10-12-22)26(34)35;1-3-34-25-16-22(24(15-20(25)2)21-9-10-26(29)30-17-21)18-31-13-11-28(12-14-31)19-32(27(33)35-28)23-7-5-4-6-8-23;3*2-1-3/h3-9,15-17,20H,10-14,18-19H2,1-2H3;1-14,19H,15-18,20-21H2;2*5-12,18H,13-17,19H2,1-4H3,(H,34,35);4-10,15-17H,3,11-14,18-19H2,1-2H3;;;.

What are the key properties of bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 2647.97 g/mol, XLogP of 26.74, 29 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[8-[[1-tert-butyl-3-(2-methoxyphenyl)pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid);tris(carbon dioxide);8-[[5-ethoxy-2-(6-fluoro-3-pyridinyl)-4-methylphenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[4-(4-fluorophenyl)-2-phenylpyrimidin-5-yl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;8-[[5-(2-methylpropyl)-2-(2,4,5-trifluorophenyl)phenyl]methyl]-3-phenyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 161147307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).