(1R,3R,4R,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one

Details

• Internal ID: cef3de8b-f1bc-4bb3-a973-3a1b61c7a017
• Taxonomy: Organoheterocyclic compounds > Oxazinanes > Morpholines > Phenylmorpholines
• IUPAC Name: (1R,3R,4R,7R)-5-methyl-3,7-diphenyl-2-oxa-5-azabicyclo[2.2.1]heptan-6-one
• SMILES (Canonical): CN1C2C(C(C1=O)OC2C3=CC=CC=C3)C4=CC=CC=C4
• SMILES (Isomeric): CN1[C@@H]2[C@H]([C@H](C1=O)O[C@@H]2C3=CC=CC=C3)C4=CC=CC=C4
• InChI: InChI=1S/C18H17NO2/c1-19-15-14(12-8-4-2-5-9-12)17(18(19)20)21-16(15)13-10-6-3-7-11-13/h2-11,14-17H,1H3/t14-,15-,16-,17-/m1/s1
• InChI Key: QVGJMLNUOQHRAS-QBPKDAKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₇NO₂
• Molecular Weight: 279.30 g/mol
• Exact Mass: 279.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.28%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	85.30%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.16%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.35%	99.23%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 163016147
• LOTUS: LTS0045995
• wikiData: Q105228649