[(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-methoxyacetate

C28H30F2N4O8 — CID 177115584

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-methoxyacetate

[(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-methoxyacetate (PubChem CID 177115584) has the molecular formula C28H30F2N4O8 and a molecular weight of 588.56 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-methoxyacetate.

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-methoxyacetate
• PubChem CID: 177115584
• Molecular Formula: C28H30F2N4O8
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.20
• 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-methoxyacetate
• SMILES: COCC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(C)=NO2
• InChI: InChI=1S/C28H30F2N4O8/c1-15-9-28(42-32-15)7-6-16(2)33-12-21(28)34-11-19(26(37)31-10-17-4-5-18(29)8-20(17)30)24(36)25(23(34)27(33)38)41-14-40-22(35)13-39-3/h4-5,8,11,16,21H,6-7,9-10,12-14H2,1-3H3,(H,31,37)/t16-,21+,28-/m0/s1
• InChIKey: IDAZIOTXDUGEIM-SYWSQECDSA-N
• XLogP: 2.30
• TPSA: 137.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 2-methoxyacetate?

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-methoxyacetate (CID 177115584) 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-methoxyacetate.

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-methoxyacetate?

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-methoxyacetate is COCC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CC[C@]12CC(C)=NO2.

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-methoxyacetate?

The InChIKey is IDAZIOTXDUGEIM-SYWSQECDSA-N. The full InChI is InChI=1S/C28H30F2N4O8/c1-15-9-28(42-32-15)7-6-16(2)33-12-21(28)34-11-19(26(37)31-10-17-4-5-18(29)8-20(17)30)24(36)25(23(34)27(33)38)41-14-40-22(35)13-39-3/h4-5,8,11,16,21H,6-7,9-10,12-14H2,1-3H3,(H,31,37)/t16-,21+,28-/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-methoxyacetate?

[(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-methoxyacetate has a molecular weight of 588.56 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-methoxyacetate is sourced from PubChem (CID 177115584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).