5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid

C90H68BBrN12O11 — CID 159028682

IUPAC5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid
SMILESO=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(-c5ccccc5)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(-c5ccccc5)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(Br)cc4[nH]3)ccnc2N1.OB(O)c1ccccc1
InChIInChI=1S/2C30H22N4O3.C24H17BrN4O3.C6H7BO2/c2*35-25-11-8-19-24(12-13-31-29(19)34-25)36-18-7-10-23-20(15-18)26-27(28(26)37-23)30-32-21-9-6-17(14-22(21)33-30)16-4-2-1-3-5-16;25-11-1-4-15-16(9-11)28-24(27-15)21-20-14-10-12(2-5-17(14)32-22(20)21)31-18-7-8-26-23-13(18)3-6-19(30)29-23;8-7(9)6-4-2-1-3-5-6/h2*1-7,9-10,12-15,26-28H,8,11H2,(H,32,33)(H,31,34,35);1-2,4-5,7-10,20-22H,3,6H2,(H,27,28)(H,26,29,30);1-5,8-9H
InChIKeyJUPFIFOJJFIKFO-UHFFFAOYSA-N
MW1584.32 g/mol
LogP16.29
Rot. Bonds12

About 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid

5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid (PubChem CID 159028682) has the molecular formula C90H68BBrN12O11 and a molecular weight of 1584.32 g/mol. Its IUPAC name is 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid.

Molecular Properties

Compound Name5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid
PubChem CID159028682
Molecular FormulaC90H68BBrN12O11
Molecular Weight1584.32 g/mol
Exact Mass1582.44
IUPAC Name5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid
SMILESO=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(-c5ccccc5)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(-c5ccccc5)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(Br)cc4[nH]3)ccnc2N1.OB(O)c1ccccc1
InChIInChI=1S/2C30H22N4O3.C24H17BrN4O3.C6H7BO2/c2*35-25-11-8-19-24(12-13-31-29(19)34-25)36-18-7-10-23-20(15-18)26-27(28(26)37-23)30-32-21-9-6-17(14-22(21)33-30)16-4-2-1-3-5-16;25-11-1-4-15-16(9-11)28-24(27-15)21-20-14-10-12(2-5-17(14)32-22(20)21)31-18-7-8-26-23-13(18)3-6-19(30)29-23;8-7(9)6-4-2-1-3-5-6/h2*1-7,9-10,12-15,26-28H,8,11H2,(H,32,33)(H,31,34,35);1-2,4-5,7-10,20-22H,3,6H2,(H,27,28)(H,26,29,30);1-5,8-9H
InChIKeyJUPFIFOJJFIKFO-UHFFFAOYSA-N
XLogP16.29
TPSA307.85 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001584.32
LogP ≤ 516.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid?
The IUPAC name of 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid (CID 159028682) is 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid.
What is the SMILES notation for 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid?
The canonical SMILES for 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid is O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(-c5ccccc5)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(-c5ccccc5)cc4[nH]3)ccnc2N1.O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4ccc(Br)cc4[nH]3)ccnc2N1.OB(O)c1ccccc1.
What is the InChIKey of 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid?
The InChIKey is JUPFIFOJJFIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H22N4O3.C24H17BrN4O3.C6H7BO2/c2*35-25-11-8-19-24(12-13-31-29(19)34-25)36-18-7-10-23-20(15-18)26-27(28(26)37-23)30-32-21-9-6-17(14-22(21)33-30)16-4-2-1-3-5-16;25-11-1-4-15-16(9-11)28-24(27-15)21-20-14-10-12(2-5-17(14)32-22(20)21)31-18-7-8-26-23-13(18)3-6-19(30)29-23;8-7(9)6-4-2-1-3-5-6/h2*1-7,9-10,12-15,26-28H,8,11H2,(H,32,33)(H,31,34,35);1-2,4-5,7-10,20-22H,3,6H2,(H,27,28)(H,26,29,30);1-5,8-9H.
What are the key properties of 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid?
5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid has a molecular weight of 1584.32 g/mol, XLogP of 16.29, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(6-bromo-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(5-[[1-(6-phenyl-1H-benzimidazol-2-yl)-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-1,8-naphthyridin-2-one);phenylboronic acid is sourced from PubChem (CID 159028682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).