7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine

C13H17NO — CID 15453852

IUPAC7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCOC1=NCCC(c2ccccc2)CC1
InChIInChI=1S/C13H17NO/c1-15-13-8-7-12(9-10-14-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyRCNQYWMDRQHQRH-UHFFFAOYSA-N
MW203.29 g/mol
LogP3.00
Rot. Bonds1

About 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine

7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 15453852) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID15453852
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine
SMILESCOC1=NCCC(c2ccccc2)CC1
InChIInChI=1S/C13H17NO/c1-15-13-8-7-12(9-10-14-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
InChIKeyRCNQYWMDRQHQRH-UHFFFAOYSA-N
XLogP3.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine (CID 15453852) is 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine is COC1=NCCC(c2ccccc2)CC1.
What is the InChIKey of 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is RCNQYWMDRQHQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-15-13-8-7-12(9-10-14-13)11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3.
What are the key properties of 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine?
7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 203.29 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-phenyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 15453852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).