[(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate

C31H32F2N4O9 — CID 58366187

About [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate

[(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate (PubChem CID 58366187) has the molecular formula C31H32F2N4O9 and a molecular weight of 642.61 g/mol. Its IUPAC name is [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate.

Molecular Properties

• Compound Name: [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate
• PubChem CID: 58366187
• Molecular Formula: C31H32F2N4O9
• Molecular Weight: 642.61 g/mol
• Exact Mass: 642.21
• IUPAC Name: [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate
• SMILES: C[C@H]1CO[C@@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(=O)CCCCn4ccnc4)c3C(=O)N12
• InChI: InChI=1S/C31H32F2N4O9/c1-19-15-43-26-14-36-13-23(25(39)8-6-20-5-7-21(32)12-24(20)33)28(40)29(27(36)30(41)37(19)26)45-18-46-31(42)44-16-22(38)4-2-3-10-35-11-9-34-17-35/h5,7,9,11-13,17,19,26H,2-4,6,8,10,14-16,18H2,1H3/t19-,26+/m0/s1
• InChIKey: GNXSVJNPKXJSEF-AFMDSPMNSA-N
• XLogP: 3.27
• TPSA: 148.26 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate?

The IUPAC name of [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate (CID 58366187) is [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate.

What is the SMILES notation for [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate?

The canonical SMILES for [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate is C[C@H]1CO[C@@H]2Cn3cc(C(=O)CCc4ccc(F)cc4F)c(=O)c(OCOC(=O)OCC(=O)CCCCn4ccnc4)c3C(=O)N12.

What is the InChIKey of [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate?

The InChIKey is GNXSVJNPKXJSEF-AFMDSPMNSA-N. The full InChI is InChI=1S/C31H32F2N4O9/c1-19-15-43-26-14-36-13-23(25(39)8-6-20-5-7-21(32)12-24(20)33)28(40)29(27(36)30(41)37(19)26)45-18-46-31(42)44-16-22(38)4-2-3-10-35-11-9-34-17-35/h5,7,9,11-13,17,19,26H,2-4,6,8,10,14-16,18H2,1H3/t19-,26+/m0/s1.

What are the key properties of [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate?

[(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate has a molecular weight of 642.61 g/mol, XLogP of 3.27, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-12-[3-(2,4-difluorophenyl)propanoyl]-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl (6-imidazol-1-yl-2-oxohexyl) carbonate is sourced from PubChem (CID 58366187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).