bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)

C62H46F6N8O18 — CID 135395339

IUPACbis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIInChI=1S/2C25H17F3N4O3.3C4H4O4/c2*26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23;3*5-3(6)1-2-4(7)8/h2*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1-/t2*20-,21-,22-;;;/m00.../s1
InChIKeyCETNPISTLYWCDC-SWWFIDOGSA-N
MW1305.08 g/mol
LogP9.73
Rot. Bonds12

About bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)

bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid) (PubChem CID 135395339) has the molecular formula C62H46F6N8O18 and a molecular weight of 1305.08 g/mol. Its IUPAC name is bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid).

Molecular Properties

Compound Namebis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)
PubChem CID135395339
Molecular FormulaC62H46F6N8O18
Molecular Weight1305.08 g/mol
Exact Mass1304.28
IUPAC Namebis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIInChI=1S/2C25H17F3N4O3.3C4H4O4/c2*26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23;3*5-3(6)1-2-4(7)8/h2*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1-/t2*20-,21-,22-;;;/m00.../s1
InChIKeyCETNPISTLYWCDC-SWWFIDOGSA-N
XLogP9.73
TPSA402.06 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001305.08
LogP ≤ 59.73
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)?
The IUPAC name of bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid) (CID 135395339) is bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid).
What is the SMILES notation for bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)?
The canonical SMILES for bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid) is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1.
What is the InChIKey of bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)?
The InChIKey is CETNPISTLYWCDC-SWWFIDOGSA-N. The full InChI is InChI=1S/2C25H17F3N4O3.3C4H4O4/c2*26-25(27,28)11-1-4-15-16(9-11)31-24(30-15)21-20-14-10-12(2-5-17(14)35-22(20)21)34-18-7-8-29-23-13(18)3-6-19(33)32-23;3*5-3(6)1-2-4(7)8/h2*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1-/t2*20-,21-,22-;;;/m00.../s1.
What are the key properties of bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid)?
bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid) has a molecular weight of 1305.08 g/mol, XLogP of 9.73, 12 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[[(1R,1aS,6bR)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);tris((Z)-but-2-enedioic acid) is sourced from PubChem (CID 135395339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).