2-(9H-xanthen-9-yl)-1H-azepine

C19H15NO — CID 174530151

IUPAC2-(9H-xanthen-9-yl)-1H-azepine
SMILESC1=CC=C(C2c3ccccc3Oc3ccccc32)NC=C1
InChIInChI=1S/C19H15NO/c1-2-10-16(20-13-7-1)19-14-8-3-5-11-17(14)21-18-12-6-4-9-15(18)19/h1-13,19-20H
InChIKeyRQNRSKJWNHORAD-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.48
Rot. Bonds1

About 2-(9H-xanthen-9-yl)-1H-azepine

2-(9H-xanthen-9-yl)-1H-azepine (PubChem CID 174530151) has the molecular formula C19H15NO and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(9H-xanthen-9-yl)-1H-azepine.

Molecular Properties

Compound Name2-(9H-xanthen-9-yl)-1H-azepine
PubChem CID174530151
Molecular FormulaC19H15NO
Molecular Weight273.34 g/mol
Exact Mass273.12
IUPAC Name2-(9H-xanthen-9-yl)-1H-azepine
SMILESC1=CC=C(C2c3ccccc3Oc3ccccc32)NC=C1
InChIInChI=1S/C19H15NO/c1-2-10-16(20-13-7-1)19-14-8-3-5-11-17(14)21-18-12-6-4-9-15(18)19/h1-13,19-20H
InChIKeyRQNRSKJWNHORAD-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-xanthen-9-yl)-1H-azepine?
The IUPAC name of 2-(9H-xanthen-9-yl)-1H-azepine (CID 174530151) is 2-(9H-xanthen-9-yl)-1H-azepine.
What is the SMILES notation for 2-(9H-xanthen-9-yl)-1H-azepine?
The canonical SMILES for 2-(9H-xanthen-9-yl)-1H-azepine is C1=CC=C(C2c3ccccc3Oc3ccccc32)NC=C1.
What is the InChIKey of 2-(9H-xanthen-9-yl)-1H-azepine?
The InChIKey is RQNRSKJWNHORAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO/c1-2-10-16(20-13-7-1)19-14-8-3-5-11-17(14)21-18-12-6-4-9-15(18)19/h1-13,19-20H.
What are the key properties of 2-(9H-xanthen-9-yl)-1H-azepine?
2-(9H-xanthen-9-yl)-1H-azepine has a molecular weight of 273.34 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-xanthen-9-yl)-1H-azepine is sourced from PubChem (CID 174530151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).