3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene

C19H22BBrN4O — CID 142523011

IUPAC3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene
SMILESC/C=C\C.Cc1cccc(NC(=O)c2nc(Br)n3c2CB(C#N)CC3)c1
InChIInChI=1S/C15H14BBrN4O.C4H8/c1-10-3-2-4-11(7-10)19-14(22)13-12-8-16(9-18)5-6-21(12)15(17)20-13;1-3-4-2/h2-4,7H,5-6,8H2,1H3,(H,19,22);3-4H,1-2H3/b;4-3-
InChIKeyYXWGOCODHWOCCF-QGAMPUOQSA-N
MW413.13 g/mol
LogP4.44
Rot. Bonds2

About 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene

3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene (PubChem CID 142523011) has the molecular formula C19H22BBrN4O and a molecular weight of 413.13 g/mol. Its IUPAC name is 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene.

Molecular Properties

Compound Name3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene
PubChem CID142523011
Molecular FormulaC19H22BBrN4O
Molecular Weight413.13 g/mol
Exact Mass412.11
IUPAC Name3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene
SMILESC/C=C\C.Cc1cccc(NC(=O)c2nc(Br)n3c2CB(C#N)CC3)c1
InChIInChI=1S/C15H14BBrN4O.C4H8/c1-10-3-2-4-11(7-10)19-14(22)13-12-8-16(9-18)5-6-21(12)15(17)20-13;1-3-4-2/h2-4,7H,5-6,8H2,1H3,(H,19,22);3-4H,1-2H3/b;4-3-
InChIKeyYXWGOCODHWOCCF-QGAMPUOQSA-N
XLogP4.44
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene?
The IUPAC name of 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene (CID 142523011) is 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene.
What is the SMILES notation for 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene?
The canonical SMILES for 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene is C/C=C\C.Cc1cccc(NC(=O)c2nc(Br)n3c2CB(C#N)CC3)c1.
What is the InChIKey of 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene?
The InChIKey is YXWGOCODHWOCCF-QGAMPUOQSA-N. The full InChI is InChI=1S/C15H14BBrN4O.C4H8/c1-10-3-2-4-11(7-10)19-14(22)13-12-8-16(9-18)5-6-21(12)15(17)20-13;1-3-4-2/h2-4,7H,5-6,8H2,1H3,(H,19,22);3-4H,1-2H3/b;4-3-.
What are the key properties of 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene?
3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene has a molecular weight of 413.13 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-cyano-N-(3-methylphenyl)-6,8-dihydro-5H-imidazo[1,5-a][1,4]azaborinine-1-carboxamide;(Z)-but-2-ene is sourced from PubChem (CID 142523011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).