5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde

C15H15NO2 — CID 55164067

IUPAC5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(N2CCCc3ccccc3C2)o1
InChIInChI=1S/C15H15NO2/c17-11-14-7-8-15(18-14)16-9-3-6-12-4-1-2-5-13(12)10-16/h1-2,4-5,7-8,11H,3,6,9-10H2
InChIKeyWSZHXXBXOFOPBN-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.04
Rot. Bonds2

About 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde

5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde (PubChem CID 55164067) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde
PubChem CID55164067
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde
SMILESO=Cc1ccc(N2CCCc3ccccc3C2)o1
InChIInChI=1S/C15H15NO2/c17-11-14-7-8-15(18-14)16-9-3-6-12-4-1-2-5-13(12)10-16/h1-2,4-5,7-8,11H,3,6,9-10H2
InChIKeyWSZHXXBXOFOPBN-UHFFFAOYSA-N
XLogP3.04
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde?
The IUPAC name of 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde (CID 55164067) is 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde?
The canonical SMILES for 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde is O=Cc1ccc(N2CCCc3ccccc3C2)o1.
What is the InChIKey of 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde?
The InChIKey is WSZHXXBXOFOPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c17-11-14-7-8-15(18-14)16-9-3-6-12-4-1-2-5-13(12)10-16/h1-2,4-5,7-8,11H,3,6,9-10H2.
What are the key properties of 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde?
5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde has a molecular weight of 241.29 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)furan-2-carbaldehyde is sourced from PubChem (CID 55164067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).