(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one

C16H17NO2 — CID 15537521

IUPAC(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
SMILESO=C1OC[C@H](c2ccccc2)N2[C@H]1C=C1CCC[C@@H]12
InChIInChI=1S/C16H17NO2/c18-16-14-9-12-7-4-8-13(12)17(14)15(10-19-16)11-5-2-1-3-6-11/h1-3,5-6,9,13-15H,4,7-8,10H2/t13-,14-,15+/m0/s1
InChIKeyUKFOBCOKWPTDBP-SOUVJXGZSA-N
MW255.32 g/mol
LogP2.45
Rot. Bonds1

About (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one

(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one (PubChem CID 15537521) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one.

Molecular Properties

Compound Name(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
PubChem CID15537521
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one
SMILESO=C1OC[C@H](c2ccccc2)N2[C@H]1C=C1CCC[C@@H]12
InChIInChI=1S/C16H17NO2/c18-16-14-9-12-7-4-8-13(12)17(14)15(10-19-16)11-5-2-1-3-6-11/h1-3,5-6,9,13-15H,4,7-8,10H2/t13-,14-,15+/m0/s1
InChIKeyUKFOBCOKWPTDBP-SOUVJXGZSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
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CID 10420408
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
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(4S,6S,8S,8aS)-4-phenyl-6-propan-2-yl-8-(trimethylsilylmethyl)-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 11772351
(2S,3S,6R,8S,12S)-3-methoxy-12-phenyl-10-oxa-4-thia-1-azatricyclo[6.4.0.02,6]dodecan-9-one
CID 102001597

Frequently Asked Questions

What is the IUPAC name of (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one?
The IUPAC name of (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one (CID 15537521) is (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one.
What is the SMILES notation for (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one?
The canonical SMILES for (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one is O=C1OC[C@H](c2ccccc2)N2[C@H]1C=C1CCC[C@@H]12.
What is the InChIKey of (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one?
The InChIKey is UKFOBCOKWPTDBP-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H17NO2/c18-16-14-9-12-7-4-8-13(12)17(14)15(10-19-16)11-5-2-1-3-6-11/h1-3,5-6,9,13-15H,4,7-8,10H2/t13-,14-,15+/m0/s1.
What are the key properties of (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one?
(2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one has a molecular weight of 255.32 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,12S)-12-phenyl-10-oxa-1-azatricyclo[6.4.0.02,6]dodec-6-en-9-one is sourced from PubChem (CID 15537521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).