[(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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen

C56H64F4N8O17 — CID 176979771

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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen

[(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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen (PubChem CID 176979771) has the molecular formula C56H64F4N8O17 and a molecular weight of 1197.16 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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen.

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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen
• PubChem CID: 176979771
• Molecular Formula: C56H64F4N8O17
• Molecular Weight: 1197.16 g/mol
• Exact Mass: 1196.43
• 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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen
• SMILES: CCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(C)=NO2.CCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OC)=NO2.[H][H].[H][H]
• InChI: InChI=1S/C28H30F2N4O9.C28H30F2N4O8.2H2/c1-4-40-27(38)42-14-41-24-22-26(37)33-13-20(28(8-7-15(33)2)10-21(39-3)32-43-28)34(22)12-18(23(24)35)25(36)31-11-16-5-6-17(29)9-19(16)30;1-4-39-27(38)41-14-40-24-22-26(37)33-13-21(28(8-7-16(33)3)10-15(2)32-42-28)34(22)12-19(23(24)35)25(36)31-11-17-5-6-18(29)9-20(17)30;;/h5-6,9,12,15,20H,4,7-8,10-11,13-14H2,1-3H3,(H,31,36);5-6,9,12,16,21H,4,7-8,10-11,13-14H2,1-3H3,(H,31,36);2*1H/t15-,20+,28-;16-,21+,28-;;/m00../s1
• InChIKey: VBGQVESGUAWNBU-STSFHFHMSA-N
• XLogP: 6.64
• TPSA: 284.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.16
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen?

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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen (CID 176979771) 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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen.

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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen?

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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen is CCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(C)=NO2.CCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(OC)=NO2.[H][H].[H][H].

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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen?

The InChIKey is VBGQVESGUAWNBU-STSFHFHMSA-N. The full InChI is InChI=1S/C28H30F2N4O9.C28H30F2N4O8.2H2/c1-4-40-27(38)42-14-41-24-22-26(37)33-13-20(28(8-7-15(33)2)10-21(39-3)32-43-28)34(22)12-18(23(24)35)25(36)31-11-16-5-6-17(29)9-19(16)30;1-4-39-27(38)41-14-40-24-22-26(37)33-13-21(28(8-7-16(33)3)10-15(2)32-42-28)34(22)12-19(23(24)35)25(36)31-11-17-5-6-18(29)9-20(17)30;;/h5-6,9,12,15,20H,4,7-8,10-11,13-14H2,1-3H3,(H,31,36);5-6,9,12,16,21H,4,7-8,10-11,13-14H2,1-3H3,(H,31,36);2*1H/t15-,20+,28-;16-,21+,28-;;/m00../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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen?

[(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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen has a molecular weight of 1197.16 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 21 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 ethyl carbonate;[(1R,10S,13S)-4-[(2,4-difluorophenyl)methylcarbamoyl]-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-6-yl]oxymethyl ethyl carbonate;molecular hydrogen is sourced from PubChem (CID 176979771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).