[(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate

C31H36F2N4O11 — CID 176979697

About [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate

[(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate (PubChem CID 176979697) has the molecular formula C31H36F2N4O11 and a molecular weight of 678.64 g/mol. Its IUPAC name is [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate.

Molecular Properties

• Compound Name: [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate
• PubChem CID: 176979697
• Molecular Formula: C31H36F2N4O11
• Molecular Weight: 678.64 g/mol
• Exact Mass: 678.23
• IUPAC Name: [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate
• SMILES: COCCOCCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CCC12CC(OC)=NO2
• InChI: InChI=1S/C31H36F2N4O11/c1-18-6-7-31(13-24(43-3)35-48-31)23-16-36(18)29(40)25-27(46-17-47-30(41)45-11-10-44-9-8-42-2)26(38)21(15-37(23)25)28(39)34-14-19-4-5-20(32)12-22(19)33/h4-5,12,15,18,23H,6-11,13-14,16-17H2,1-3H3,(H,34,39)/t18-,23+,31?/m0/s1
• InChIKey: JVJDIPOGOLTWRF-RUCHSNOPSA-N
• XLogP: 2.51
• TPSA: 165.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.64
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate?

The IUPAC name of [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate (CID 176979697) is [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate.

What is the SMILES notation for [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate?

The canonical SMILES for [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate is COCCOCCOC(=O)OCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)[C@@H]1CN(C2=O)[C@@H](C)CCC12CC(OC)=NO2.

What is the InChIKey of [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate?

The InChIKey is JVJDIPOGOLTWRF-RUCHSNOPSA-N. The full InChI is InChI=1S/C31H36F2N4O11/c1-18-6-7-31(13-24(43-3)35-48-31)23-16-36(18)29(40)25-27(46-17-47-30(41)45-11-10-44-9-8-42-2)26(38)21(15-37(23)25)28(39)34-14-19-4-5-20(32)12-22(19)33/h4-5,12,15,18,23H,6-11,13-14,16-17H2,1-3H3,(H,34,39)/t18-,23+,31?/m0/s1.

What are the key properties of [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate?

[(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate has a molecular weight of 678.64 g/mol, XLogP of 2.51, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,10S)-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 2-(2-methoxyethoxy)ethyl carbonate is sourced from PubChem (CID 176979697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).