1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone

C44H29BrN6O5 — CID 91505841

IUPAC1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESCOc1cc(-c2ccc(Br)c(Oc3ccc(Nc4nc5ccccc5o4)cc3)n2)ccc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C44H29BrN6O5/c1-53-39-25-27(34-23-22-33(45)43(50-34)55-30-19-15-28(16-20-30)47-44-51-37-10-4-5-11-38(37)56-44)14-21-31(39)32-7-6-24-46-42(32)54-29-17-12-26(13-18-29)40(52)41-48-35-8-2-3-9-36(35)49-41/h2-25H,1H3,(H,47,51)(H,48,49)
InChIKeyCFKARCXYLZQAOK-UHFFFAOYSA-N
MW801.66 g/mol
LogP11.16
Rot. Bonds11

About 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone

1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 91505841) has the molecular formula C44H29BrN6O5 and a molecular weight of 801.66 g/mol. Its IUPAC name is 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone
PubChem CID91505841
Molecular FormulaC44H29BrN6O5
Molecular Weight801.66 g/mol
Exact Mass800.14
IUPAC Name1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone
SMILESCOc1cc(-c2ccc(Br)c(Oc3ccc(Nc4nc5ccccc5o4)cc3)n2)ccc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C44H29BrN6O5/c1-53-39-25-27(34-23-22-33(45)43(50-34)55-30-19-15-28(16-20-30)47-44-51-37-10-4-5-11-38(37)56-44)14-21-31(39)32-7-6-24-46-42(32)54-29-17-12-26(13-18-29)40(52)41-48-35-8-2-3-9-36(35)49-41/h2-25H,1H3,(H,47,51)(H,48,49)
InChIKeyCFKARCXYLZQAOK-UHFFFAOYSA-N
XLogP11.16
TPSA137.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.66
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone (CID 91505841) is 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone is COc1cc(-c2ccc(Br)c(Oc3ccc(Nc4nc5ccccc5o4)cc3)n2)ccc1-c1cccnc1Oc1ccc(C(=O)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is CFKARCXYLZQAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29BrN6O5/c1-53-39-25-27(34-23-22-33(45)43(50-34)55-30-19-15-28(16-20-30)47-44-51-37-10-4-5-11-38(37)56-44)14-21-31(39)32-7-6-24-46-42(32)54-29-17-12-26(13-18-29)40(52)41-48-35-8-2-3-9-36(35)49-41/h2-25H,1H3,(H,47,51)(H,48,49).
What are the key properties of 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone?
1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 801.66 g/mol, XLogP of 11.16, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-yl-[4-[[3-[4-[6-[4-(1,3-benzoxazol-2-ylamino)phenoxy]-5-bromo-2-pyridinyl]-2-methoxyphenyl]-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 91505841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).