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

C25H24N4O3 — CID 70211901

IUPAC[5-(1-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=C(O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C25H24N4O3/c1-15(30)22-7-8-23(28(22)3)25(31)29-10-11-32-24-9-5-17(12-19(24)14-29)18-4-6-20-21(13-18)27-16(2)26-20/h4-9,12-13,30H,1,10-11,14H2,2-3H3,(H,26,27)
InChIKeyNHFZQGPUSFTWLO-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.44
Rot. Bonds3

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

[5-(1-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 70211901) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is [5-(1-hydroxyethenyl)-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-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID70211901
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name[5-(1-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESC=C(O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C
InChIInChI=1S/C25H24N4O3/c1-15(30)22-7-8-23(28(22)3)25(31)29-10-11-32-24-9-5-17(12-19(24)14-29)18-4-6-20-21(13-18)27-16(2)26-20/h4-9,12-13,30H,1,10-11,14H2,2-3H3,(H,26,27)
InChIKeyNHFZQGPUSFTWLO-UHFFFAOYSA-N
XLogP4.44
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
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-hydroxyethenyl)-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-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 70211901) is [5-(1-hydroxyethenyl)-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-hydroxyethenyl)-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-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is C=C(O)c1ccc(C(=O)N2CCOc3ccc(-c4ccc5nc(C)[nH]c5c4)cc3C2)n1C.
What is the InChIKey of [5-(1-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is NHFZQGPUSFTWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15(30)22-7-8-23(28(22)3)25(31)29-10-11-32-24-9-5-17(12-19(24)14-29)18-4-6-20-21(13-18)27-16(2)26-20/h4-9,12-13,30H,1,10-11,14H2,2-3H3,(H,26,27).
What are the key properties of [5-(1-hydroxyethenyl)-1-methylpyrrol-2-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
[5-(1-hydroxyethenyl)-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 428.49 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-hydroxyethenyl)-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 70211901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).