(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene

C14H17NO — CID 23643002

IUPAC(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene
SMILESC1=C[C@H]2CCCC[C@@H]1ON2c1ccccc1
InChIInChI=1S/C14H17NO/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(16-15)11-10-13/h1-3,6-7,10-11,13-14H,4-5,8-9H2/t13-,14+/m1/s1
InChIKeyYELFHJLXURKUIR-KGLIPLIRSA-N
MW215.30 g/mol
LogP3.31
Rot. Bonds1

About (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene

(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene (PubChem CID 23643002) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene.

Molecular Properties

Compound Name(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene
PubChem CID23643002
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene
SMILESC1=C[C@H]2CCCC[C@@H]1ON2c1ccccc1
InChIInChI=1S/C14H17NO/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(16-15)11-10-13/h1-3,6-7,10-11,13-14H,4-5,8-9H2/t13-,14+/m1/s1
InChIKeyYELFHJLXURKUIR-KGLIPLIRSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene?
The IUPAC name of (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene (CID 23643002) is (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene.
What is the SMILES notation for (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene?
The canonical SMILES for (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene is C1=C[C@H]2CCCC[C@@H]1ON2c1ccccc1.
What is the InChIKey of (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene?
The InChIKey is YELFHJLXURKUIR-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-6-12(7-3-1)15-13-8-4-5-9-14(16-15)11-10-13/h1-3,6-7,10-11,13-14H,4-5,8-9H2/t13-,14+/m1/s1.
What are the key properties of (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene?
(1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene has a molecular weight of 215.30 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-phenyl-7-oxa-8-azabicyclo[4.2.2]dec-9-ene is sourced from PubChem (CID 23643002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).