sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate

C64H68F6N5NaO15 — CID 158629835

About sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate

sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate (PubChem CID 158629835) has the molecular formula C64H68F6N5NaO15 and a molecular weight of 1284.25 g/mol. Its IUPAC name is sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate.

Molecular Properties

• Compound Name: sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate
• PubChem CID: 158629835
• Molecular Formula: C64H68F6N5NaO15
• Molecular Weight: 1284.25 g/mol
• Exact Mass: 1283.45
• IUPAC Name: sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate
• SMILES: CC.COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C=C[C@@H]1C.C[C@H]1CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.O=CO[O-].[Na+]
• InChI: InChI=1S/C22H22F3N3O4.C22H16F3NO6.C17H23NO2.C2H6.CH2O3.Na/c1-10-3-4-11(2)27-9-17(10)28-8-14(19(29)20(30)18(28)22(27)32)21(31)26-7-13-15(24)5-12(23)6-16(13)25;1-30-22(29)20-19(31-10-12-5-3-2-4-6-12)18(27)15(11-32-20)21(28)26-9-14-16(24)7-13(23)8-17(14)25;1-13-9-10-15(3)18(11-14(13)2)17(19)20-12-16-7-5-4-6-8-16;1-2;2-1-4-3;/h5-6,8,10-11,17,30H,3-4,7,9H2,1-2H3,(H,26,31);2-8,11H,9-10H2,1H3,(H,26,28);4-10,13-15H,11-12H2,1-3H3;1-2H3;1,3H;/q;;;;;+1/p-1/t10-,11-,17+;;13-,14+,15-;;;/m0.0.../s1
• InChIKey: HZAYISBRQFHMDK-DUMCWCDPSA-M
• XLogP: 6.39
• TPSA: 265.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.25
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate?

The IUPAC name of sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate (CID 158629835) is sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate.

What is the SMILES notation for sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate?

The canonical SMILES for sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate is CC.COC(=O)c1occ(C(=O)NCc2c(F)cc(F)cc2F)c(=O)c1OCc1ccccc1.C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C=C[C@@H]1C.C[C@H]1CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3c(F)cc(F)cc3F)c(=O)c(O)c1C2=O.O=CO[O-].[Na+].

What is the InChIKey of sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate?

The InChIKey is HZAYISBRQFHMDK-DUMCWCDPSA-M. The full InChI is InChI=1S/C22H22F3N3O4.C22H16F3NO6.C17H23NO2.C2H6.CH2O3.Na/c1-10-3-4-11(2)27-9-17(10)28-8-14(19(29)20(30)18(28)22(27)32)21(31)26-7-13-15(24)5-12(23)6-16(13)25;1-30-22(29)20-19(31-10-12-5-3-2-4-6-12)18(27)15(11-32-20)21(28)26-9-14-16(24)7-13(23)8-17(14)25;1-13-9-10-15(3)18(11-14(13)2)17(19)20-12-16-7-5-4-6-8-16;1-2;2-1-4-3;/h5-6,8,10-11,17,30H,3-4,7,9H2,1-2H3,(H,26,31);2-8,11H,9-10H2,1H3,(H,26,28);4-10,13-15H,11-12H2,1-3H3;1-2H3;1,3H;/q;;;;;+1/p-1/t10-,11-,17+;;13-,14+,15-;;;/m0.0.../s1.

What are the key properties of sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate?

sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate has a molecular weight of 1284.25 g/mol, XLogP of 6.39, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate;ethane;(1S,10S,13S)-6-hydroxy-10,13-dimethyl-5,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide;methyl 4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyran-2-carboxylate;oxido formate is sourced from PubChem (CID 158629835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).