6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

C44H36BBrN8O6 — CID 160999004

IUPAC6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2ccc3nc[nH]c3c2)OC1(C)C.O=c1cc[nH]c2nc(-c3ccco3)c(-c3ccc4nc[nH]c4c3)cc12.O=c1cc[nH]c2nc(-c3ccco3)c(Br)cc12
InChIInChI=1S/C19H12N4O2.C13H17BN2O2.C12H7BrN2O2/c24-16-5-6-20-19-13(16)9-12(18(23-19)17-2-1-7-25-17)11-3-4-14-15(8-11)22-10-21-14;1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;13-8-6-7-9(16)3-4-14-12(7)15-11(8)10-2-1-5-17-10/h1-10H,(H,21,22)(H,20,23,24);5-8H,1-4H3,(H,15,16);1-6H,(H,14,15,16)
InChIKeyTVPRZDZMWIQDGQ-UHFFFAOYSA-N
MW863.54 g/mol
LogP8.53
Rot. Bonds4

About 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole

6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (PubChem CID 160999004) has the molecular formula C44H36BBrN8O6 and a molecular weight of 863.54 g/mol. Its IUPAC name is 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
PubChem CID160999004
Molecular FormulaC44H36BBrN8O6
Molecular Weight863.54 g/mol
Exact Mass862.20
IUPAC Name6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole
SMILESCC1(C)OB(c2ccc3nc[nH]c3c2)OC1(C)C.O=c1cc[nH]c2nc(-c3ccco3)c(-c3ccc4nc[nH]c4c3)cc12.O=c1cc[nH]c2nc(-c3ccco3)c(Br)cc12
InChIInChI=1S/C19H12N4O2.C13H17BN2O2.C12H7BrN2O2/c24-16-5-6-20-19-13(16)9-12(18(23-19)17-2-1-7-25-17)11-3-4-14-15(8-11)22-10-21-14;1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;13-8-6-7-9(16)3-4-14-12(7)15-11(8)10-2-1-5-17-10/h1-10H,(H,21,22)(H,20,23,24);5-8H,1-4H3,(H,15,16);1-6H,(H,14,15,16)
InChIKeyTVPRZDZMWIQDGQ-UHFFFAOYSA-N
XLogP8.53
TPSA193.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.54
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-(furan-2-ylmethyl)ethanamine;2-[4-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)phenoxy]-N-(oxolan-2-ylmethyl)ethanamine
CID 69709458
6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one
CID 137423273
6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-2-phenyl-1H-1,8-naphthyridin-4-one
CID 137438237
2-[6-(furan-2-yl)-3-pyridinyl]-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 144290353
2-(3H-benzimidazol-5-yl)-3-(furan-2-yl)-5H-pyrido[2,3-b]pyrazin-8-one
CID 154656823
2-(3H-benzimidazol-5-yl)-3-(furan-2-yl)-6-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657523
5-bromo-6-(5-methylfuran-2-yl)pyrazin-2-amine;(7-chloro-3H-benzimidazol-5-yl)boronic acid;5-(7-chloro-3H-benzimidazol-5-yl)-6-(5-methylfuran-2-yl)pyrazin-2-amine;6-chloropyrazin-2-amine;(5-methylfuran-2-yl)boronic acid;6-(5-methylfuran-2-yl)pyrazin-2-amine
CID 158037816
5-bromo-N-[5-(furan-3-yl)-2-methoxyphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;5-(furan-3-yl)-2-methoxyaniline;N-[5-(furan-3-yl)-2-methoxyphenyl]-5-(2H-pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161998069
2-(1H-imidazol-2-yl)-2-[2-[5-[6-[2-(1H-imidazol-2-yl)morpholin-2-yl]-1H-benzimidazol-2-yl]furan-2-yl]-3H-benzimidazol-5-yl]morpholine
CID 174475333

Frequently Asked Questions

What is the IUPAC name of 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The IUPAC name of 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole (CID 160999004) is 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole.
What is the SMILES notation for 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The canonical SMILES for 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is CC1(C)OB(c2ccc3nc[nH]c3c2)OC1(C)C.O=c1cc[nH]c2nc(-c3ccco3)c(-c3ccc4nc[nH]c4c3)cc12.O=c1cc[nH]c2nc(-c3ccco3)c(Br)cc12.
What is the InChIKey of 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
The InChIKey is TVPRZDZMWIQDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O2.C13H17BN2O2.C12H7BrN2O2/c24-16-5-6-20-19-13(16)9-12(18(23-19)17-2-1-7-25-17)11-3-4-14-15(8-11)22-10-21-14;1-12(2)13(3,4)18-14(17-12)9-5-6-10-11(7-9)16-8-15-10;13-8-6-7-9(16)3-4-14-12(7)15-11(8)10-2-1-5-17-10/h1-10H,(H,21,22)(H,20,23,24);5-8H,1-4H3,(H,15,16);1-6H,(H,14,15,16).
What are the key properties of 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole?
6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole has a molecular weight of 863.54 g/mol, XLogP of 8.53, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-benzimidazol-5-yl)-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-bromo-7-(furan-2-yl)-1H-1,8-naphthyridin-4-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazole is sourced from PubChem (CID 160999004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).