[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide

C39H49F2IN4O7 — CID 176979359

About [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide

[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide (PubChem CID 176979359) has the molecular formula C39H49F2IN4O7 and a molecular weight of 850.74 g/mol. Its IUPAC name is [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide.

Molecular Properties

• Compound Name: [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide
• PubChem CID: 176979359
• Molecular Formula: C39H49F2IN4O7
• Molecular Weight: 850.74 g/mol
• Exact Mass: 850.26
• IUPAC Name: [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide
• SMILES: CC(C)=NO[C@@H]1CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OC(=O)CC(C)(C)c3c(C)cc(C)cc3C)c1C2=O.CO.I
• InChI: InChI=1S/C38H44F2N4O6.CH4O.HI/c1-20(2)42-50-30-12-9-24(6)43-19-29(30)44-18-27(36(47)41-17-25-10-11-26(39)15-28(25)40)34(46)35(33(44)37(43)48)49-31(45)16-38(7,8)32-22(4)13-21(3)14-23(32)5;1-2;/h10-11,13-15,18,24,29-30H,9,12,16-17,19H2,1-8H3,(H,41,47);2H,1H3;1H/t24-,29+,30+;;/m0../s1
• InChIKey: YLQQUAHEURSKSL-VPSAVJLZSA-N
• XLogP: 6.44
• TPSA: 139.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.74
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide?

The IUPAC name of [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide (CID 176979359) is [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide.

What is the SMILES notation for [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide?

The canonical SMILES for [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide is CC(C)=NO[C@@H]1CC[C@H](C)N2C[C@H]1n1cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OC(=O)CC(C)(C)c3c(C)cc(C)cc3C)c1C2=O.CO.I.

What is the InChIKey of [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide?

The InChIKey is YLQQUAHEURSKSL-VPSAVJLZSA-N. The full InChI is InChI=1S/C38H44F2N4O6.CH4O.HI/c1-20(2)42-50-30-12-9-24(6)43-19-29(30)44-18-27(36(47)41-17-25-10-11-26(39)15-28(25)40)34(46)35(33(44)37(43)48)49-31(45)16-38(7,8)32-22(4)13-21(3)14-23(32)5;1-2;/h10-11,13-15,18,24,29-30H,9,12,16-17,19H2,1-8H3,(H,41,47);2H,1H3;1H/t24-,29+,30+;;/m0../s1.

What are the key properties of [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide?

[(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide has a molecular weight of 850.74 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,10S,13R)-4-[(2,4-difluorophenyl)methylcarbamoyl]-10-methyl-5,8-dioxo-13-(propan-2-ylideneamino)oxy-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-dien-6-yl] 3-methyl-3-(2,4,6-trimethylphenyl)butanoate;methanol;hydroiodide is sourced from PubChem (CID 176979359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).