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);bis((Z)-but-2-enedioic acid);methanol

C59H46F6N8O15 — CID 159723587

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);bis((Z)-but-2-enedioic acid);methanol
SMILESCO.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/2C25H17F3N4O3.2C4H4O4.CH4O/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;2*5-3(6)1-2-4(7)8;1-2/h2*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);2*1-2H,(H,5,6)(H,7,8);2H,1H3/b;;2*2-1-;/t2*20-,21-,22-;;;/m00.../s1
InChIKeyRRPAREFVBMBFJN-XJGNCOHXSA-N
MW1221.05 g/mol
LogP9.62
Rot. Bonds10

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);bis((Z)-but-2-enedioic acid);methanol

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);bis((Z)-but-2-enedioic acid);methanol (PubChem CID 159723587) has the molecular formula C59H46F6N8O15 and a molecular weight of 1221.05 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);bis((Z)-but-2-enedioic acid);methanol.

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);bis((Z)-but-2-enedioic acid);methanol
PubChem CID159723587
Molecular FormulaC59H46F6N8O15
Molecular Weight1221.05 g/mol
Exact Mass1220.30
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);bis((Z)-but-2-enedioic acid);methanol
SMILESCO.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/2C25H17F3N4O3.2C4H4O4.CH4O/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;2*5-3(6)1-2-4(7)8;1-2/h2*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);2*1-2H,(H,5,6)(H,7,8);2H,1H3/b;;2*2-1-;/t2*20-,21-,22-;;;/m00.../s1
InChIKeyRRPAREFVBMBFJN-XJGNCOHXSA-N
XLogP9.62
TPSA347.69 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001221.05
LogP ≤ 59.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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);bis((Z)-but-2-enedioic acid);methanol with MolForge

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Related Compounds

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5-[[(1S,1aR,6bS)-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
CID 89670173
5-[[1-(3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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5-[[1-(6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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2-[5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-yl]-3H-benzimidazole-5-carboxamide
CID 71621047
5-[[1-(6-hydroxy-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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5-[[1-(1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71622799
5-[[1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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5-[[(1R,1aS,6bR)-1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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5-[[(1aR,6bS)-1-(5-fluoro-6-methyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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5-[[1-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
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5-[[1-(6-methoxy-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71620889

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);bis((Z)-but-2-enedioic acid);methanol?
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);bis((Z)-but-2-enedioic acid);methanol (CID 159723587) 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);bis((Z)-but-2-enedioic acid);methanol.
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);bis((Z)-but-2-enedioic acid);methanol?
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);bis((Z)-but-2-enedioic acid);methanol is CO.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);bis((Z)-but-2-enedioic acid);methanol?
The InChIKey is RRPAREFVBMBFJN-XJGNCOHXSA-N. The full InChI is InChI=1S/2C25H17F3N4O3.2C4H4O4.CH4O/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;2*5-3(6)1-2-4(7)8;1-2/h2*1-2,4-5,7-10,20-22H,3,6H2,(H,30,31)(H,29,32,33);2*1-2H,(H,5,6)(H,7,8);2H,1H3/b;;2*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);bis((Z)-but-2-enedioic acid);methanol?
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);bis((Z)-but-2-enedioic acid);methanol has a molecular weight of 1221.05 g/mol, XLogP of 9.62, 10 rotatable bonds, 9 hydrogen bond donors, and 15 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);bis((Z)-but-2-enedioic acid);methanol is sourced from PubChem (CID 159723587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).