3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine

C14H15NO — CID 71541289

IUPAC3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCC(c2cc3ccccc3o2)CNC1
InChIInChI=1S/C14H15NO/c1-2-7-13-11(5-1)9-14(16-13)12-6-3-4-8-15-10-12/h1-5,7,9,12,15H,6,8,10H2
InChIKeyIHFKHNCURWJDHC-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.07
Rot. Bonds1

About 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine

3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 71541289) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID71541289
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCC(c2cc3ccccc3o2)CNC1
InChIInChI=1S/C14H15NO/c1-2-7-13-11(5-1)9-14(16-13)12-6-3-4-8-15-10-12/h1-5,7,9,12,15H,6,8,10H2
InChIKeyIHFKHNCURWJDHC-UHFFFAOYSA-N
XLogP3.07
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine (CID 71541289) is 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine is C1=CCC(c2cc3ccccc3o2)CNC1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is IHFKHNCURWJDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-7-13-11(5-1)9-14(16-13)12-6-3-4-8-15-10-12/h1-5,7,9,12,15H,6,8,10H2.
What are the key properties of 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine?
3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 213.28 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71541289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).