(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene

C15H17NO — CID 165340846

IUPAC(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESCN1O[C@@H]2[C@@H]([C@H]3C=C[C@@H]2C3)[C@@H]1c1ccccc1
InChIInChI=1S/C15H17NO/c1-16-14(10-5-3-2-4-6-10)13-11-7-8-12(9-11)15(13)17-16/h2-8,11-15H,9H2,1H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyAXKXSDFHUGEHHQ-AICCOOGYSA-N
MW227.31 g/mol
LogP2.80
Rot. Bonds1

About (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene

(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene (PubChem CID 165340846) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene.

Molecular Properties

Compound Name(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
PubChem CID165340846
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
SMILESCN1O[C@@H]2[C@@H]([C@H]3C=C[C@@H]2C3)[C@@H]1c1ccccc1
InChIInChI=1S/C15H17NO/c1-16-14(10-5-3-2-4-6-10)13-11-7-8-12(9-11)15(13)17-16/h2-8,11-15H,9H2,1H3/t11-,12+,13-,14-,15-/m0/s1
InChIKeyAXKXSDFHUGEHHQ-AICCOOGYSA-N
XLogP2.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.80
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 (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The IUPAC name of (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene (CID 165340846) is (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene.
What is the SMILES notation for (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The canonical SMILES for (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene is CN1O[C@@H]2[C@@H]([C@H]3C=C[C@@H]2C3)[C@@H]1c1ccccc1.
What is the InChIKey of (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene?
The InChIKey is AXKXSDFHUGEHHQ-AICCOOGYSA-N. The full InChI is InChI=1S/C15H17NO/c1-16-14(10-5-3-2-4-6-10)13-11-7-8-12(9-11)15(13)17-16/h2-8,11-15H,9H2,1H3/t11-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene?
(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene has a molecular weight of 227.31 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene is sourced from PubChem (CID 165340846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).