4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile

C16H16N4 — CID 63881394

IUPAC4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CN2CCNCc3ccccc32)ccn1
InChIInChI=1S/C16H16N4/c17-10-15-9-13(5-6-19-15)12-20-8-7-18-11-14-3-1-2-4-16(14)20/h1-6,9,18H,7-8,11-12H2
InChIKeyKPYRTARHIVGHPM-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.06
Rot. Bonds2

About 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile

4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile (PubChem CID 63881394) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile
PubChem CID63881394
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile
SMILESN#Cc1cc(CN2CCNCc3ccccc32)ccn1
InChIInChI=1S/C16H16N4/c17-10-15-9-13(5-6-19-15)12-20-8-7-18-11-14-3-1-2-4-16(14)20/h1-6,9,18H,7-8,11-12H2
InChIKeyKPYRTARHIVGHPM-UHFFFAOYSA-N
XLogP2.06
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile (CID 63881394) is 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile is N#Cc1cc(CN2CCNCc3ccccc32)ccn1.
What is the InChIKey of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile?
The InChIKey is KPYRTARHIVGHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c17-10-15-9-13(5-6-19-15)12-20-8-7-18-11-14-3-1-2-4-16(14)20/h1-6,9,18H,7-8,11-12H2.
What are the key properties of 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile?
4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 63881394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).