[5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C26H26N4O3 — CID 70211958

IUPAC[5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=C(OC)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C26H26N4O3/c1-16(32-4)23-8-9-24(29(23)3)26(31)30-11-12-33-25-10-6-18(13-20(25)15-30)19-5-7-21-22(14-19)28-17(2)27-21/h5-10,13-14H,1,11-12,15H2,2-4H3,(H,27,28)
InChIKeyXFYUPYDXKJBFOA-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.53
Rot. Bonds4

About [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

[5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 70211958) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name[5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID70211958
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name[5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=C(OC)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C26H26N4O3/c1-16(32-4)23-8-9-24(29(23)3)26(31)30-11-12-33-25-10-6-18(13-20(25)15-30)19-5-7-21-22(14-19)28-17(2)27-21/h5-10,13-14H,1,11-12,15H2,2-4H3,(H,27,28)
InChIKeyXFYUPYDXKJBFOA-UHFFFAOYSA-N
XLogP4.53
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 70211958) is [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C=C(OC)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C.
What is the InChIKey of [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is XFYUPYDXKJBFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-16(32-4)23-8-9-24(29(23)3)26(31)30-11-12-33-25-10-6-18(13-20(25)15-30)19-5-7-21-22(14-19)28-17(2)27-21/h5-10,13-14H,1,11-12,15H2,2-4H3,(H,27,28).
What are the key properties of [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 442.52 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methoxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 70211958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).