2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one

C14H17NO2 — CID 73191980

IUPAC2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one
SMILESO=C1CCC=CC(COCc2ccccc2)N1
InChIInChI=1S/C14H17NO2/c16-14-9-5-4-8-13(15-14)11-17-10-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11H2,(H,15,16)
InChIKeyFABILNXMIUYXCA-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.04
Rot. Bonds4

About 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one

2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one (PubChem CID 73191980) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one
PubChem CID73191980
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one
SMILESO=C1CCC=CC(COCc2ccccc2)N1
InChIInChI=1S/C14H17NO2/c16-14-9-5-4-8-13(15-14)11-17-10-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11H2,(H,15,16)
InChIKeyFABILNXMIUYXCA-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one?
The IUPAC name of 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one (CID 73191980) is 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one.
What is the SMILES notation for 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one?
The canonical SMILES for 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one is O=C1CCC=CC(COCc2ccccc2)N1.
What is the InChIKey of 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one?
The InChIKey is FABILNXMIUYXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14-9-5-4-8-13(15-14)11-17-10-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11H2,(H,15,16).
What are the key properties of 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one?
2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one has a molecular weight of 231.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-1,2,5,6-tetrahydroazepin-7-one is sourced from PubChem (CID 73191980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).