5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C26H19F3N2O4 — CID 153185242

About 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one

5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 153185242) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 153185242
• Molecular Formula: C26H19F3N2O4
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.13
• IUPAC Name: 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12
• InChI: InChI=1S/C26H19F3N2O4/c27-18-11-20(29)19(28)8-12(18)7-13(32)9-17-24-16-10-14(1-3-21(16)35-25(17)24)34-22-5-6-30-26-15(22)2-4-23(33)31-26/h1,3,5-6,8,10-11,17,24-25H,2,4,7,9H2,(H,30,31,33)/t17-,24-,25+/m0/s1
• InChIKey: WGYIXUBWFSFNPL-WGXRPPGPSA-N
• XLogP: 4.85
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 153185242) is 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.

What is the InChIKey of 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is WGYIXUBWFSFNPL-WGXRPPGPSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c27-18-11-20(29)19(28)8-12(18)7-13(32)9-17-24-16-10-14(1-3-21(16)35-25(17)24)34-22-5-6-30-26-15(22)2-4-23(33)31-26/h1,3,5-6,8,10-11,17,24-25H,2,4,7,9H2,(H,30,31,33)/t17-,24-,25+/m0/s1.

What are the key properties of 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 480.44 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,1aR,6bR)-1-[2-oxo-3-(2,4,5-trifluorophenyl)propyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 153185242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).