[(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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate

C41H50F2N5O10P — CID 177122538

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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate

[(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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate (PubChem CID 177122538) has the molecular formula C41H50F2N5O10P and a molecular weight of 841.85 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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate.

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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate
• PubChem CID: 177122538
• Molecular Formula: C41H50F2N5O10P
• Molecular Weight: 841.85 g/mol
• Exact Mass: 841.33
• 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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate
• SMILES: CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC(=O)N(C)Cc4ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc4)c2C3=O)C1
• InChI: InChI=1S/C41H50F2N5O10P/c1-24-19-41(56-45-24)17-16-25(2)47-23-32(41)48-22-30(36(50)44-20-27-12-13-28(42)18-31(27)43)34(49)35(33(48)37(47)51)54-38(52)46(9)21-26-10-14-29(15-11-26)55-59(53,57-39(3,4)5)58-40(6,7)8/h10-15,18,22,25,32H,16-17,19-21,23H2,1-9H3,(H,44,50)/t25-,32+,41-/m0/s1
• InChIKey: RPLBDNHSOZXBFI-GTOWVFPYSA-N
• XLogP: 7.52
• TPSA: 167.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.85
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate?

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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate (CID 177122538) 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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate.

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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate?

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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate is CC1=NO[C@@]2(CC[C@H](C)N3C[C@H]2n2cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(OC(=O)N(C)Cc4ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)cc4)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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate?

The InChIKey is RPLBDNHSOZXBFI-GTOWVFPYSA-N. The full InChI is InChI=1S/C41H50F2N5O10P/c1-24-19-41(56-45-24)17-16-25(2)47-23-32(41)48-22-30(36(50)44-20-27-12-13-28(42)18-31(27)43)34(49)35(33(48)37(47)51)54-38(52)46(9)21-26-10-14-29(15-11-26)55-59(53,57-39(3,4)5)58-40(6,7)8/h10-15,18,22,25,32H,16-17,19-21,23H2,1-9H3,(H,44,50)/t25-,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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate?

[(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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate has a molecular weight of 841.85 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 12 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] N-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 177122538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).