2-(oxepin-3-yl)-1H-azepine

C12H11NO — CID 23023782

IUPAC2-(oxepin-3-yl)-1H-azepine
SMILESC1=CC=C(C2=COC=CC=C2)NC=C1
InChIInChI=1S/C12H11NO/c1-2-7-12(13-8-4-1)11-6-3-5-9-14-10-11/h1-10,13H
InChIKeyYUUGVWDKLPOQSD-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.53
Rot. Bonds1

About 2-(oxepin-3-yl)-1H-azepine

2-(oxepin-3-yl)-1H-azepine (PubChem CID 23023782) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-(oxepin-3-yl)-1H-azepine.

Molecular Properties

Compound Name2-(oxepin-3-yl)-1H-azepine
PubChem CID23023782
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name2-(oxepin-3-yl)-1H-azepine
SMILESC1=CC=C(C2=COC=CC=C2)NC=C1
InChIInChI=1S/C12H11NO/c1-2-7-12(13-8-4-1)11-6-3-5-9-14-10-11/h1-10,13H
InChIKeyYUUGVWDKLPOQSD-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(oxepin-3-yl)-1H-azepine?
The IUPAC name of 2-(oxepin-3-yl)-1H-azepine (CID 23023782) is 2-(oxepin-3-yl)-1H-azepine.
What is the SMILES notation for 2-(oxepin-3-yl)-1H-azepine?
The canonical SMILES for 2-(oxepin-3-yl)-1H-azepine is C1=CC=C(C2=COC=CC=C2)NC=C1.
What is the InChIKey of 2-(oxepin-3-yl)-1H-azepine?
The InChIKey is YUUGVWDKLPOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-7-12(13-8-4-1)11-6-3-5-9-14-10-11/h1-10,13H.
What are the key properties of 2-(oxepin-3-yl)-1H-azepine?
2-(oxepin-3-yl)-1H-azepine has a molecular weight of 185.23 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxepin-3-yl)-1H-azepine is sourced from PubChem (CID 23023782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).