5-[[(1S,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

C52H38F6N4O8 — CID 165088600

About 5-[[(1S,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,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 165088600) has the molecular formula C52H38F6N4O8 and a molecular weight of 960.88 g/mol. Its IUPAC name is 5-[[(1S,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,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: 165088600
• Molecular Formula: C52H38F6N4O8
• Molecular Weight: 960.88 g/mol
• Exact Mass: 960.26
• IUPAC Name: 5-[[(1S,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]1C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@H]21.O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@H]21
• InChI: InChI=1S/2C26H19F3N2O4/c2*27-18-11-20(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/h2*1,3,5-6,8,10-11,17,24-25H,2,4,7,9H2,(H,30,31,33)/t2*17-,24-,25?/m00/s1
• InChIKey: WHWJICKKTPWXAF-WWHNNFJHSA-N
• XLogP: 9.70
• TPSA: 155.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	960.88
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,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,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 165088600) is 5-[[(1S,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,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,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]1C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@H]21.O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@H]21.

What is the InChIKey of 5-[[(1S,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 WHWJICKKTPWXAF-WWHNNFJHSA-N. The full InChI is InChI=1S/2C26H19F3N2O4/c2*27-18-11-20(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/h2*1,3,5-6,8,10-11,17,24-25H,2,4,7,9H2,(H,30,31,33)/t2*17-,24-,25?/m00/s1.

What are the key properties of 5-[[(1S,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,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 960.88 g/mol, XLogP of 9.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,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 165088600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).