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

C38H46ClF3N4O8 — CID 123796625

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

ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 123796625) has the molecular formula C38H46ClF3N4O8 and a molecular weight of 779.25 g/mol. Its IUPAC name is ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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: 123796625
• Molecular Formula: C38H46ClF3N4O8
• Molecular Weight: 779.25 g/mol
• Exact Mass: 778.30
• IUPAC Name: ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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(O)c4c(c(C(F)(F)F)nc5c(Cl)cccc45)O3)CC1C(=O)N2
• InChI: InChI=1S/C38H46ClF3N4O8/c1-5-52-33(50)37-17-16-21(37)12-9-7-6-8-10-15-24(43-34(51)54-35(2,3)4)32(49)46-20-36(18-25(46)31(48)45-37)19-26(47)27-22-13-11-14-23(39)28(22)44-30(29(27)53-36)38(40,41)42/h9,11-14,21,24-26,47H,5-8,10,15-20H2,1-4H3,(H,43,51)(H,45,48)
• InChIKey: YWKYSTIQDHDNEH-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.25
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-4'-carboxylate (CID 123796625) is ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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(O)c4c(c(C(F)(F)F)nc5c(Cl)cccc45)O3)CC1C(=O)N2.

What is the InChIKey of ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 YWKYSTIQDHDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46ClF3N4O8/c1-5-52-33(50)37-17-16-21(37)12-9-7-6-8-10-15-24(43-34(51)54-35(2,3)4)32(49)46-20-36(18-25(46)31(48)45-37)19-26(47)27-22-13-11-14-23(39)28(22)44-30(29(27)53-36)38(40,41)42/h9,11-14,21,24-26,47H,5-8,10,15-20H2,1-4H3,(H,43,51)(H,45,48).

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

ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 779.25 g/mol, XLogP of 6.30, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-chloro-1-hydroxy-15'-[(2-methylpropan-2-yl)oxycarbonylamino]-2',16'-dioxo-5-(trifluoromethyl)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 123796625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).