[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate

C34H42F2N5O14P — CID 177115559

About [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate

[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate (PubChem CID 177115559) has the molecular formula C34H42F2N5O14P and a molecular weight of 813.70 g/mol. Its IUPAC name is [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate.

Molecular Properties

• Compound Name: [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate
• PubChem CID: 177115559
• Molecular Formula: C34H42F2N5O14P
• Molecular Weight: 813.70 g/mol
• Exact Mass: 813.24
• IUPAC Name: [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate
• SMILES: CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(C)(C)CN(C)C(=O)OCOP(=O)(O)O)c2C3=O)C1
• InChI: InChI=1S/C34H42F2N5O14P/c1-19-11-34(55-38-19)9-8-20(2)40-14-25(34)41-13-23(29(43)37-12-21-6-7-22(35)10-24(21)36)27(42)28(26(41)30(40)44)51-17-53-32(46)50-16-33(3,4)15-39(5)31(45)52-18-54-56(47,48)49/h6-7,10,13,20,25H,8-9,11-12,14-18H2,1-5H3,(H,37,43)(H2,47,48,49)/t20-,25+,34-/m0/s1
• InChIKey: GVSCDOXOCFYPAA-BEEGPQASSA-N
• XLogP: 3.42
• TPSA: 234.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.70
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate?

The IUPAC name of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate (CID 177115559) is [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate.

What is the SMILES notation for [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate?

The canonical SMILES for [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate is CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(C)(C)CN(C)C(=O)OCOP(=O)(O)O)c2C3=O)C1.

What is the InChIKey of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate?

The InChIKey is GVSCDOXOCFYPAA-BEEGPQASSA-N. The full InChI is InChI=1S/C34H42F2N5O14P/c1-19-11-34(55-38-19)9-8-20(2)40-14-25(34)41-13-23(29(43)37-12-21-6-7-22(35)10-24(21)36)27(42)28(26(41)30(40)44)51-17-53-32(46)50-16-33(3,4)15-39(5)31(45)52-18-54-56(47,48)49/h6-7,10,13,20,25H,8-9,11-12,14-18H2,1-5H3,(H,37,43)(H2,47,48,49)/t20-,25+,34-/m0/s1.

What are the key properties of [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate?

[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate has a molecular weight of 813.70 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3',10-dimethyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl [2,2-dimethyl-3-[methyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate is sourced from PubChem (CID 177115559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).