2-naphthalen-1-yl-1H-azepine

C16H13N — CID 162226530

IUPAC2-naphthalen-1-yl-1H-azepine
SMILESC1=CC=C(c2cccc3ccccc23)NC=C1
InChIInChI=1S/C16H13N/c1-2-11-16(17-12-5-1)15-10-6-8-13-7-3-4-9-14(13)15/h1-12,17H
InChIKeyDTVASPDQSPIXJY-UHFFFAOYSA-N
MW219.29 g/mol
LogP3.85
Rot. Bonds1

About 2-naphthalen-1-yl-1H-azepine

2-naphthalen-1-yl-1H-azepine (PubChem CID 162226530) has the molecular formula C16H13N and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-naphthalen-1-yl-1H-azepine.

Molecular Properties

Compound Name2-naphthalen-1-yl-1H-azepine
PubChem CID162226530
Molecular FormulaC16H13N
Molecular Weight219.29 g/mol
Exact Mass219.10
IUPAC Name2-naphthalen-1-yl-1H-azepine
SMILESC1=CC=C(c2cccc3ccccc23)NC=C1
InChIInChI=1S/C16H13N/c1-2-11-16(17-12-5-1)15-10-6-8-13-7-3-4-9-14(13)15/h1-12,17H
InChIKeyDTVASPDQSPIXJY-UHFFFAOYSA-N
XLogP3.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-1H-azepine?
The IUPAC name of 2-naphthalen-1-yl-1H-azepine (CID 162226530) is 2-naphthalen-1-yl-1H-azepine.
What is the SMILES notation for 2-naphthalen-1-yl-1H-azepine?
The canonical SMILES for 2-naphthalen-1-yl-1H-azepine is C1=CC=C(c2cccc3ccccc23)NC=C1.
What is the InChIKey of 2-naphthalen-1-yl-1H-azepine?
The InChIKey is DTVASPDQSPIXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N/c1-2-11-16(17-12-5-1)15-10-6-8-13-7-3-4-9-14(13)15/h1-12,17H.
What are the key properties of 2-naphthalen-1-yl-1H-azepine?
2-naphthalen-1-yl-1H-azepine has a molecular weight of 219.29 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-1H-azepine is sourced from PubChem (CID 162226530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).