5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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

C105H99F3N8O17 — CID 157333755

About 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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

5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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 157333755) has the molecular formula C105H99F3N8O17 and a molecular weight of 1801.98 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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.

Molecular Properties

• Compound Name: 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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: 157333755
• Molecular Formula: C105H99F3N8O17
• Molecular Weight: 1801.98 g/mol
• Exact Mass: 1800.71
• IUPAC Name: 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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
• SMILES: COc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1.O=C(CC1CCCC1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CC1CCCCCC1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12
• InChI: InChI=1S/C27H24N2O5.C27H30N2O4.C26H19F3N2O4.C25H26N2O4/c1-32-17-4-2-15(3-5-17)12-16(30)13-21-25-20-14-18(6-8-22(20)34-26(21)25)33-23-10-11-28-27-19(23)7-9-24(31)29-27;30-17(13-16-5-3-1-2-4-6-16)14-21-25-20-15-18(7-9-22(20)33-26(21)25)32-23-11-12-28-27-19(23)8-10-24(31)29-27;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;28-15(11-14-3-1-2-4-14)12-19-23-18-13-16(5-7-20(18)31-24(19)23)30-21-9-10-26-25-17(21)6-8-22(29)27-25/h2-6,8,10-11,14,21,25-26H,7,9,12-13H2,1H3,(H,28,29,31);7,9,11-12,15-16,21,25-26H,1-6,8,10,13-14H2,(H,28,29,31);1,3,5-6,8,10-11,17,24-25H,2,4,7,9H2,(H,30,31,33);5,7,9-10,13-14,19,23-24H,1-4,6,8,11-12H2,(H,26,27,29)/t2*21-,25-,26+;17-,24-,25+;19-,23-,24+/m0000/s1
• InChIKey: BFPBDWQOCVEKAS-KMKNKHBWSA-N
• XLogP: 19.62
• TPSA: 319.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1801.98
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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?

The IUPAC name of 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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 (CID 157333755) is 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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.

What is the SMILES notation for 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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?

The canonical SMILES for 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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 is COc1ccc(CC(=O)C[C@@H]2[C@H]3Oc4ccc(Oc5ccnc6c5CCC(=O)N6)cc4[C@@H]23)cc1.O=C(CC1CCCC1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.O=C(CC1CCCCCC1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3[C@@H]12.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-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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?

The InChIKey is BFPBDWQOCVEKAS-KMKNKHBWSA-N. The full InChI is InChI=1S/C27H24N2O5.C27H30N2O4.C26H19F3N2O4.C25H26N2O4/c1-32-17-4-2-15(3-5-17)12-16(30)13-21-25-20-14-18(6-8-22(20)34-26(21)25)33-23-10-11-28-27-19(23)7-9-24(31)29-27;30-17(13-16-5-3-1-2-4-6-16)14-21-25-20-15-18(7-9-22(20)33-26(21)25)32-23-11-12-28-27-19(23)8-10-24(31)29-27;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;28-15(11-14-3-1-2-4-14)12-19-23-18-13-16(5-7-20(18)31-24(19)23)30-21-9-10-26-25-17(21)6-8-22(29)27-25/h2-6,8,10-11,14,21,25-26H,7,9,12-13H2,1H3,(H,28,29,31);7,9,11-12,15-16,21,25-26H,1-6,8,10,13-14H2,(H,28,29,31);1,3,5-6,8,10-11,17,24-25H,2,4,7,9H2,(H,30,31,33);5,7,9-10,13-14,19,23-24H,1-4,6,8,11-12H2,(H,26,27,29)/t2*21-,25-,26+;17-,24-,25+;19-,23-,24+/m0000/s1.

What are the key properties of 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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?

5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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 1801.98 g/mol, XLogP of 19.62, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,1aR,6bR)-1-(3-cycloheptyl-2-oxopropyl)-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-(3-cyclopentyl-2-oxopropyl)-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-[3-(4-methoxyphenyl)-2-oxopropyl]-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 is sourced from PubChem (CID 157333755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).