[(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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate

C41H48F2N5O14P — CID 177115554

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-[2-phenylethyl(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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate (PubChem CID 177115554) has the molecular formula C41H48F2N5O14P and a molecular weight of 903.83 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-[2-phenylethyl(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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate
• PubChem CID: 177115554
• Molecular Formula: C41H48F2N5O14P
• Molecular Weight: 903.83 g/mol
• Exact Mass: 903.29
• 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-[2-phenylethyl(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(CCc4ccccc4)C(=O)OCOP(=O)(O)O)c2C3=O)C1
• InChI: InChI=1S/C41H48F2N5O14P/c1-25-17-41(62-45-25)14-12-26(2)47-20-32(41)48-19-30(36(50)44-18-28-10-11-29(42)16-31(28)43)34(49)35(33(48)37(47)51)58-23-60-39(53)57-22-40(3,4)21-46(15-13-27-8-6-5-7-9-27)38(52)59-24-61-63(54,55)56/h5-11,16,19,26,32H,12-15,17-18,20-24H2,1-4H3,(H,44,50)(H2,54,55,56)/t26-,32+,41-/m0/s1
• InChIKey: DOBGBIASPWMYBD-XFPVIZQPSA-N
• XLogP: 5.03
• TPSA: 234.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.83
LogP ≤ 5	5.03
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-[2-phenylethyl(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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate (CID 177115554) 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-[2-phenylethyl(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-[2-phenylethyl(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-[2-phenylethyl(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(CCc4ccccc4)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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate?

The InChIKey is DOBGBIASPWMYBD-XFPVIZQPSA-N. The full InChI is InChI=1S/C41H48F2N5O14P/c1-25-17-41(62-45-25)14-12-26(2)47-20-32(41)48-19-30(36(50)44-18-28-10-11-29(42)16-31(28)43)34(49)35(33(48)37(47)51)58-23-60-39(53)57-22-40(3,4)21-46(15-13-27-8-6-5-7-9-27)38(52)59-24-61-63(54,55)56/h5-11,16,19,26,32H,12-15,17-18,20-24H2,1-4H3,(H,44,50)(H2,54,55,56)/t26-,32+,41-/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-[2-phenylethyl(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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate has a molecular weight of 903.83 g/mol, XLogP of 5.03, 16 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-[2-phenylethyl(phosphonooxymethoxycarbonyl)amino]propyl] carbonate is sourced from PubChem (CID 177115554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).