4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile

C17H15N3O — CID 114336884

IUPAC4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CN2CCCC(=O)c3ccccc32)ccn1
InChIInChI=1S/C17H15N3O/c18-11-14-10-13(7-8-19-14)12-20-9-3-6-17(21)15-4-1-2-5-16(15)20/h1-2,4-5,7-8,10H,3,6,9,12H2
InChIKeyJPRFLYFENKLUKJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.94
Rot. Bonds2

About 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile

4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile (PubChem CID 114336884) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile
PubChem CID114336884
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CN2CCCC(=O)c3ccccc32)ccn1
InChIInChI=1S/C17H15N3O/c18-11-14-10-13(7-8-19-14)12-20-9-3-6-17(21)15-4-1-2-5-16(15)20/h1-2,4-5,7-8,10H,3,6,9,12H2
InChIKeyJPRFLYFENKLUKJ-UHFFFAOYSA-N
XLogP2.94
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile (CID 114336884) is 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile is N#Cc1cc(CN2CCCC(=O)c3ccccc32)ccn1.
What is the InChIKey of 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile?
The InChIKey is JPRFLYFENKLUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-11-14-10-13(7-8-19-14)12-20-9-3-6-17(21)15-4-1-2-5-16(15)20/h1-2,4-5,7-8,10H,3,6,9,12H2.
What are the key properties of 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile?
4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-3,4-dihydro-2H-1-benzazepin-1-yl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 114336884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).