1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one

C94H66F12N10O12 — CID 160624288

About 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one

1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one (PubChem CID 160624288) has the molecular formula C94H66F12N10O12 and a molecular weight of 1755.60 g/mol. Its IUPAC name is 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one
• PubChem CID: 160624288
• Molecular Formula: C94H66F12N10O12
• Molecular Weight: 1755.60 g/mol
• Exact Mass: 1754.47
• IUPAC Name: 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one
• SMILES: O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12
• InChI: InChI=1S/C24H16F4N4O3.C24H18F3NO3.C23H16F3NO3.C23H16F2N4O3/c25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;25-24(26,27)15-3-1-2-14(10-15)11-16(29)12-20-22-19-13-18(4-5-21(19)31-23(20)22)30-17-6-8-28-9-7-17;24-18-11-20(26)19(25)8-12(18)7-13(28)9-17-22-16-10-15(1-2-21(16)30-23(17)22)29-14-3-5-27-6-4-14;24-12-2-1-11(17(25)6-12)5-13(30)7-16-19-15-8-14(3-4-18(15)32-21(16)19)31-23-20-22(27-9-26-20)28-10-29-23/h1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;1-6,8,10-11,17,22-23H,7,9H2;1-4,6,8-10,16,19,21H,5,7H2,(H,26,27,28,29)/t15-,19-,21+;20-,22-,23+;17-,22-,23+;16-,19-,21+/m0000/s1
• InChIKey: RHCBJDMDQODTEJ-FVQONFDESA-N
• XLogP: 19.62
• TPSA: 276.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.60
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one?

The IUPAC name of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one (CID 160624288) is 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one.

What is the SMILES notation for 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one?

The canonical SMILES for 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one is O=C(Cc1cc(F)c(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12.O=C(Cc1ccc(F)c(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1ccc(F)cc1F)C[C@@H]1[C@H]2Oc3ccc(Oc4ncnc5nc[nH]c45)cc3[C@@H]12.O=C(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2Oc3ccc(Oc4ccncc4)cc3[C@@H]12.

What is the InChIKey of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one?

The InChIKey is RHCBJDMDQODTEJ-FVQONFDESA-N. The full InChI is InChI=1S/C24H16F4N4O3.C24H18F3NO3.C23H16F3NO3.C23H16F2N4O3/c25-17-3-1-11(6-16(17)24(26,27)28)5-12(33)7-15-19-14-8-13(2-4-18(14)35-21(15)19)34-23-20-22(30-9-29-20)31-10-32-23;25-24(26,27)15-3-1-2-14(10-15)11-16(29)12-20-22-19-13-18(4-5-21(19)31-23(20)22)30-17-6-8-28-9-7-17;24-18-11-20(26)19(25)8-12(18)7-13(28)9-17-22-16-10-15(1-2-21(16)30-23(17)22)29-14-3-5-27-6-4-14;24-12-2-1-11(17(25)6-12)5-13(30)7-16-19-15-8-14(3-4-18(15)32-21(16)19)31-23-20-22(27-9-26-20)28-10-29-23/h1-4,6,8-10,15,19,21H,5,7H2,(H,29,30,31,32);1-10,13,20,22-23H,11-12H2;1-6,8,10-11,17,22-23H,7,9H2;1-4,6,8-10,16,19,21H,5,7H2,(H,26,27,28,29)/t15-,19-,21+;20-,22-,23+;17-,22-,23+;16-,19-,21+/m0000/s1.

What are the key properties of 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one?

1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one has a molecular weight of 1755.60 g/mol, XLogP of 19.62, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4-difluorophenyl)propan-2-one;1-[(1S,1aR,6bR)-5-(7H-purin-6-yloxy)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-2-one;1-[(1S,1aR,6bR)-5-pyridin-4-yloxy-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3-(2,4,5-trifluorophenyl)propan-2-one is sourced from PubChem (CID 160624288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).