3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole

C126H93N21O12 — CID 157337545

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole
SMILESc1ccc2c(c1)OCC(C1=Nc3cc(-c4ccncc4)ccc3C1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4ccnc5[nH]ccc45)cc3[nH]1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4cnc5ncccc5c4)cc3[nH]1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2.c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4cc[nH]c4)cc3[nH]1)O2.c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4ccncc4)cc3[nH]1)O2
InChIInChI=1S/C23H16N4O2.C22H16N4O2.C21H15N5O2.C21H16N2O2.C20H15N3O2.C19H15N3O2/c1-2-6-20-19(5-1)28-13-21(29-20)23-26-17-8-7-14(11-18(17)27-23)16-10-15-4-3-9-24-22(15)25-12-16;1-2-4-19-18(3-1)27-12-20(28-19)22-25-16-6-5-13(11-17(16)26-22)14-7-9-23-21-15(14)8-10-24-21;1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19;1-2-4-20-19(3-1)24-13-21(25-20)18-12-16-6-5-15(11-17(16)23-18)14-7-9-22-10-8-14;1-2-4-18-17(3-1)24-12-19(25-18)20-22-15-6-5-14(11-16(15)23-20)13-7-9-21-10-8-13;1-2-4-17-16(3-1)23-11-18(24-17)19-21-14-6-5-12(9-15(14)22-19)13-7-8-20-10-13/h1-12,21H,13H2,(H,26,27);1-11,20H,12H2,(H,23,24)(H,25,26);1-9,11,18H,10H2,(H,25,26)(H,22,23,24);1-11,21H,12-13H2;1-11,19H,12H2,(H,22,23);1-10,18,20H,11H2,(H,21,22)/t;;;;19-;18-/m....00/s1
InChIKeyBFZXYSIUOPBZSY-ZJQZPGEJSA-N
MW2093.26 g/mol
LogP25.74
Rot. Bonds12

About 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole

3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole (PubChem CID 157337545) has the molecular formula C126H93N21O12 and a molecular weight of 2093.26 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole
PubChem CID157337545
Molecular FormulaC126H93N21O12
Molecular Weight2093.26 g/mol
Exact Mass2091.73
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole
SMILESc1ccc2c(c1)OCC(C1=Nc3cc(-c4ccncc4)ccc3C1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4ccnc5[nH]ccc45)cc3[nH]1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4cnc5ncccc5c4)cc3[nH]1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2.c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4cc[nH]c4)cc3[nH]1)O2.c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4ccncc4)cc3[nH]1)O2
InChIInChI=1S/C23H16N4O2.C22H16N4O2.C21H15N5O2.C21H16N2O2.C20H15N3O2.C19H15N3O2/c1-2-6-20-19(5-1)28-13-21(29-20)23-26-17-8-7-14(11-18(17)27-23)16-10-15-4-3-9-24-22(15)25-12-16;1-2-4-19-18(3-1)27-12-20(28-19)22-25-16-6-5-13(11-17(16)26-22)14-7-9-23-21-15(14)8-10-24-21;1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19;1-2-4-20-19(3-1)24-13-21(25-20)18-12-16-6-5-15(11-17(16)23-18)14-7-9-22-10-8-14;1-2-4-18-17(3-1)24-12-19(25-18)20-22-15-6-5-14(11-16(15)23-20)13-7-9-21-10-8-13;1-2-4-17-16(3-1)23-11-18(24-17)19-21-14-6-5-12(9-15(14)22-19)13-7-8-20-10-13/h1-12,21H,13H2,(H,26,27);1-11,20H,12H2,(H,23,24)(H,25,26);1-9,11,18H,10H2,(H,25,26)(H,22,23,24);1-11,21H,12-13H2;1-11,19H,12H2,(H,22,23);1-10,18,20H,11H2,(H,21,22)/t;;;;19-;18-/m....00/s1
InChIKeyBFZXYSIUOPBZSY-ZJQZPGEJSA-N
XLogP25.74
TPSA404.12 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002093.26
LogP ≤ 525.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole (CID 157337545) is 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole is c1ccc2c(c1)OCC(C1=Nc3cc(-c4ccncc4)ccc3C1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4ccnc5[nH]ccc45)cc3[nH]1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4cnc5ncccc5c4)cc3[nH]1)O2.c1ccc2c(c1)OCC(c1nc3ccc(-c4ncnc5[nH]ccc45)cc3[nH]1)O2.c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4cc[nH]c4)cc3[nH]1)O2.c1ccc2c(c1)OC[C@@H](c1nc3ccc(-c4ccncc4)cc3[nH]1)O2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole?
The InChIKey is BFZXYSIUOPBZSY-ZJQZPGEJSA-N. The full InChI is InChI=1S/C23H16N4O2.C22H16N4O2.C21H15N5O2.C21H16N2O2.C20H15N3O2.C19H15N3O2/c1-2-6-20-19(5-1)28-13-21(29-20)23-26-17-8-7-14(11-18(17)27-23)16-10-15-4-3-9-24-22(15)25-12-16;1-2-4-19-18(3-1)27-12-20(28-19)22-25-16-6-5-13(11-17(16)26-22)14-7-9-23-21-15(14)8-10-24-21;1-2-4-17-16(3-1)27-10-18(28-17)21-25-14-6-5-12(9-15(14)26-21)19-13-7-8-22-20(13)24-11-23-19;1-2-4-20-19(3-1)24-13-21(25-20)18-12-16-6-5-15(11-17(16)23-18)14-7-9-22-10-8-14;1-2-4-18-17(3-1)24-12-19(25-18)20-22-15-6-5-14(11-16(15)23-20)13-7-9-21-10-8-13;1-2-4-17-16(3-1)23-11-18(24-17)19-21-14-6-5-12(9-15(14)22-19)13-7-8-20-10-13/h1-12,21H,13H2,(H,26,27);1-11,20H,12H2,(H,23,24)(H,25,26);1-9,11,18H,10H2,(H,25,26)(H,22,23,24);1-11,21H,12-13H2;1-11,19H,12H2,(H,22,23);1-10,18,20H,11H2,(H,21,22)/t;;;;19-;18-/m....00/s1.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole?
3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole has a molecular weight of 2093.26 g/mol, XLogP of 25.74, 12 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-1,8-naphthyridine;4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-pyridin-4-yl-3H-indole;2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-benzimidazole;2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrrol-3-yl)-1H-benzimidazole is sourced from PubChem (CID 157337545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).