ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate

C40H50ClF3N4O8 — CID 123978705

About ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate

ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate (PubChem CID 123978705) has the molecular formula C40H50ClF3N4O8 and a molecular weight of 807.31 g/mol. Its IUPAC name is ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate
• PubChem CID: 123978705
• Molecular Formula: C40H50ClF3N4O8
• Molecular Weight: 807.31 g/mol
• Exact Mass: 806.33
• IUPAC Name: ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate
• SMILES: CCOC(=O)C12CCC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(Cl)c4c(c(C)nc5ccc(OCC(F)(F)F)cc45)O3)CC1C(=O)N2
• InChI: InChI=1S/C40H50ClF3N4O8/c1-6-53-35(51)39-17-16-24(39)12-10-8-7-9-11-13-29(46-36(52)56-37(3,4)5)34(50)48-21-38(20-30(48)33(49)47-39)19-27(41)31-26-18-25(54-22-40(42,43)44)14-15-28(26)45-23(2)32(31)55-38/h10,12,14-15,18,24,27,29-30H,6-9,11,13,16-17,19-22H2,1-5H3,(H,46,52)(H,47,49)
• InChIKey: GPPHXHYGCHWZSD-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.31
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate?

The IUPAC name of ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate (CID 123978705) is ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate.

What is the SMILES notation for ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate?

The canonical SMILES for ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate is CCOC(=O)C12CCC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC3(CC(Cl)c4c(c(C)nc5ccc(OCC(F)(F)F)cc45)O3)CC1C(=O)N2.

What is the InChIKey of ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate?

The InChIKey is GPPHXHYGCHWZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClF3N4O8/c1-6-53-35(51)39-17-16-24(39)12-10-8-7-9-11-13-29(46-36(52)56-37(3,4)5)34(50)48-21-38(20-30(48)33(49)47-39)19-27(41)31-26-18-25(54-22-40(42,43)44)14-15-28(26)45-23(2)32(31)55-38/h10,12,14-15,18,24,27,29-30H,6-9,11,13,16-17,19-22H2,1-5H3,(H,46,52)(H,47,49).

What are the key properties of ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate?

ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate has a molecular weight of 807.31 g/mol, XLogP of 7.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-chloro-5-methyl-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-9-(2,2,2-trifluoroethoxy)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate is sourced from PubChem (CID 123978705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).