ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C34H38F2N6O7 — CID 67289204

About ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 67289204) has the molecular formula C34H38F2N6O7 and a molecular weight of 680.71 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 67289204
• Molecular Formula: C34H38F2N6O7
• Molecular Weight: 680.71 g/mol
• Exact Mass: 680.28
• IUPAC Name: ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)c1ccon1)C(=O)N1C[C@H](Oc3nc4ccccc4nc3C(C)(F)F)C[C@H]1C(=O)N2
• InChI: InChI=1S/C34H38F2N6O7/c1-3-47-32(46)34-18-20(34)11-7-5-4-6-8-14-25(38-28(43)24-15-16-48-41-24)31(45)42-19-21(17-26(42)29(44)40-34)49-30-27(33(2,35)36)37-22-12-9-10-13-23(22)39-30/h7,9-13,15-16,20-21,25-26H,3-6,8,14,17-19H2,1-2H3,(H,38,43)(H,40,44)/t20-,21-,25+,26+,34-/m1/s1
• InChIKey: NJVSOAPDMORWON-LSRHAZJQSA-N
• XLogP: 3.83
• TPSA: 165.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 67289204) is ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)c1ccon1)C(=O)N1C[C@H](Oc3nc4ccccc4nc3C(C)(F)F)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is NJVSOAPDMORWON-LSRHAZJQSA-N. The full InChI is InChI=1S/C34H38F2N6O7/c1-3-47-32(46)34-18-20(34)11-7-5-4-6-8-14-25(38-28(43)24-15-16-48-41-24)31(45)42-19-21(17-26(42)29(44)40-34)49-30-27(33(2,35)36)37-22-12-9-10-13-23(22)39-30/h7,9-13,15-16,20-21,25-26H,3-6,8,14,17-19H2,1-2H3,(H,38,43)(H,40,44)/t20-,21-,25+,26+,34-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 680.71 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14S,18R)-18-[3-(1,1-difluoroethyl)quinoxalin-2-yl]oxy-14-(1,2-oxazole-3-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 67289204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).