2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile

C17H16N4O — CID 154974483

IUPAC2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)N(C=O)Cc1cccnc1N2
InChIInChI=1S/C17H16N4O/c1-17(2,10-18)13-5-6-14-15(8-13)21(11-22)9-12-4-3-7-19-16(12)20-14/h3-8,11H,9H2,1-2H3,(H,19,20)
InChIKeyLRCUITQAIOQQTI-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.10
Rot. Bonds2

About 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile

2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile (PubChem CID 154974483) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile
PubChem CID154974483
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc2c(c1)N(C=O)Cc1cccnc1N2
InChIInChI=1S/C17H16N4O/c1-17(2,10-18)13-5-6-14-15(8-13)21(11-22)9-12-4-3-7-19-16(12)20-14/h3-8,11H,9H2,1-2H3,(H,19,20)
InChIKeyLRCUITQAIOQQTI-UHFFFAOYSA-N
XLogP3.10
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile (CID 154974483) is 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile is CC(C)(C#N)c1ccc2c(c1)N(C=O)Cc1cccnc1N2.
What is the InChIKey of 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile?
The InChIKey is LRCUITQAIOQQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2,10-18)13-5-6-14-15(8-13)21(11-22)9-12-4-3-7-19-16(12)20-14/h3-8,11H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile?
2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile has a molecular weight of 292.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-formyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-8-yl)-2-methylpropanenitrile is sourced from PubChem (CID 154974483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).