2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine

C11H13NO — CID 25213916

IUPAC2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine
SMILESc1ccc(C2=NCCCCO2)cc1
InChIInChI=1S/C11H13NO/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-3,6-7H,4-5,8-9H2
InChIKeyNPOKCMCYEADRJN-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.24
Rot. Bonds1

About 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine

2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine (PubChem CID 25213916) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine.

Molecular Properties

Compound Name2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine
PubChem CID25213916
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine
SMILESc1ccc(C2=NCCCCO2)cc1
InChIInChI=1S/C11H13NO/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-3,6-7H,4-5,8-9H2
InChIKeyNPOKCMCYEADRJN-UHFFFAOYSA-N
XLogP2.24
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine?
The IUPAC name of 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine (CID 25213916) is 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine.
What is the SMILES notation for 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine?
The canonical SMILES for 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine is c1ccc(C2=NCCCCO2)cc1.
What is the InChIKey of 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine?
The InChIKey is NPOKCMCYEADRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-6-10(7-3-1)11-12-8-4-5-9-13-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine?
2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine has a molecular weight of 175.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4,5,6,7-tetrahydro-1,3-oxazepine is sourced from PubChem (CID 25213916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).