(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one

C18H21NO2 — CID 102419291

IUPAC(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
SMILESCC[C@H]1[C@H]2C=CC[C@H]2C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-13-14-9-6-10-15(14)17(20)19-16(11-21-18(13)19)12-7-4-3-5-8-12/h3-9,13-16,18H,2,10-11H2,1H3/t13-,14+,15+,16-,18+/m0/s1
InChIKeyHKKDOGWSHROVCS-VNIVASGNSA-N
MW283.37 g/mol
LogP3.14
Rot. Bonds2

About (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one

(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one (PubChem CID 102419291) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one.

Molecular Properties

Compound Name(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
PubChem CID102419291
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one
SMILESCC[C@H]1[C@H]2C=CC[C@H]2C(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C18H21NO2/c1-2-13-14-9-6-10-15(14)17(20)19-16(11-21-18(13)19)12-7-4-3-5-8-12/h3-9,13-16,18H,2,10-11H2,1H3/t13-,14+,15+,16-,18+/m0/s1
InChIKeyHKKDOGWSHROVCS-VNIVASGNSA-N
XLogP3.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6S,8R,8aS)-8-ethyl-3-phenyl-6-prop-2-enyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11694881
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
tert-butyl (3R,5aR,9aR,10S,10aR)-10-ethyl-5-oxo-3-phenyl-3,6,7,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 102419285
(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
(3R,8S,8aR)-8-ethyl-3-phenyl-6,6-bis(prop-2-enyl)-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 11587882
tert-butyl (3R,6R,7R,8S,8aR)-8-ethyl-7-[2-(1H-indol-2-yl)-2-oxoethyl]-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 53349177
(5S)-5-[(2S,4S)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]cyclopent-2-en-1-one
CID 11825141
(3R,5R)-3-phenyl-5-propan-2-yl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10847831
(3S,9bR)-3-phenyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 15305241
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
CID 101425411
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
(3R,6R,8aS)-6-benzyl-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 102383128

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one?
The IUPAC name of (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one (CID 102419291) is (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one.
What is the SMILES notation for (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one?
The canonical SMILES for (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one is CC[C@H]1[C@H]2C=CC[C@H]2C(=O)N2[C@@H]1OC[C@H]2c1ccccc1.
What is the InChIKey of (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one?
The InChIKey is HKKDOGWSHROVCS-VNIVASGNSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-13-14-9-6-10-15(14)17(20)19-16(11-21-18(13)19)12-7-4-3-5-8-12/h3-9,13-16,18H,2,10-11H2,1H3/t13-,14+,15+,16-,18+/m0/s1.
What are the key properties of (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one?
(3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one has a molecular weight of 283.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8S,9R,12R)-8-ethyl-12-phenyl-10-oxa-1-azatricyclo[7.3.0.03,7]dodec-5-en-2-one is sourced from PubChem (CID 102419291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).