3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine

C13H14N2O — CID 135367959

IUPAC3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
SMILESc1ccc(-c2noc3c2CCNCC3)cc1
InChIInChI=1S/C13H14N2O/c1-2-4-10(5-3-1)13-11-6-8-14-9-7-12(11)16-15-13/h1-5,14H,6-9H2
InChIKeyUGGSIBJSTHGULJ-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.03
Rot. Bonds1

About 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine

3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine (PubChem CID 135367959) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
PubChem CID135367959
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
SMILESc1ccc(-c2noc3c2CCNCC3)cc1
InChIInChI=1S/C13H14N2O/c1-2-4-10(5-3-1)13-11-6-8-14-9-7-12(11)16-15-13/h1-5,14H,6-9H2
InChIKeyUGGSIBJSTHGULJ-UHFFFAOYSA-N
XLogP2.03
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The IUPAC name of 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine (CID 135367959) is 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine.
What is the SMILES notation for 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The canonical SMILES for 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine is c1ccc(-c2noc3c2CCNCC3)cc1.
What is the InChIKey of 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The InChIKey is UGGSIBJSTHGULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-4-10(5-3-1)13-11-6-8-14-9-7-12(11)16-15-13/h1-5,14H,6-9H2.
What are the key properties of 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine has a molecular weight of 214.27 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine is sourced from PubChem (CID 135367959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).