5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile

C15H13N3O — CID 79839491

IUPAC5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCOc3ccccc3C2)cn1
InChIInChI=1S/C15H13N3O/c16-9-13-5-6-14(10-17-13)18-7-8-19-15-4-2-1-3-12(15)11-18/h1-6,10H,7-8,11H2
InChIKeyXLKJMOKCJDGCPR-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.35
Rot. Bonds1

About 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile

5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile (PubChem CID 79839491) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile
PubChem CID79839491
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCOc3ccccc3C2)cn1
InChIInChI=1S/C15H13N3O/c16-9-13-5-6-14(10-17-13)18-7-8-19-15-4-2-1-3-12(15)11-18/h1-6,10H,7-8,11H2
InChIKeyXLKJMOKCJDGCPR-UHFFFAOYSA-N
XLogP2.35
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11C-Pbr-28
CID 11653141
N-(2-methoxybenzyl)-N-(4-phenoxypyridin-3-yl)acetamide
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6-(4-Heptoxyphenyl)-3-pyridinecarbonitrile
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2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
6-[4-(Hexyloxy)phenyl]pyridine-3-carbonitrile
CID 3129237
(1)Benzoxepino(3,4-b)pyridine, 5,11-dihydro-5-(4-methyl-1-piperazinyl)-
CID 13469338
2-(2-Methoxyphenyl)pyridine
CID 231605
2-[2-(4,5-dihydro-1H-imidazol-2-ylmethoxy)phenyl]pyridine
CID 10015132
1-[4-(2-ethylphenoxy)-6-methyl-3-pyridinyl]-N,N-dimethylmethanamine
CID 44452775
N,N-dimethyl-1-[6-methyl-4-(2-propylphenoxy)-3-pyridinyl]methanamine
CID 44452990
N,N-dimethyl-1-[6-methyl-4-(2-methylphenoxy)-3-pyridinyl]methanamine
CID 44453068

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile (CID 79839491) is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile is N#Cc1ccc(N2CCOc3ccccc3C2)cn1.
What is the InChIKey of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile?
The InChIKey is XLKJMOKCJDGCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-9-13-5-6-14(10-17-13)18-7-8-19-15-4-2-1-3-12(15)11-18/h1-6,10H,7-8,11H2.
What are the key properties of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile?
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 79839491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).