11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one

C16H18FN3O2 — CID 163694594

IUPAC11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one
SMILESO=C1NC(CCc2cccc(F)c2)C=C2N1CC1COCN21
InChIInChI=1S/C16H18FN3O2/c17-12-3-1-2-11(6-12)4-5-13-7-15-19(16(21)18-13)8-14-9-22-10-20(14)15/h1-3,6-7,13-14H,4-5,8-10H2,(H,18,21)
InChIKeyJVVVHTIASBNOJB-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.67
Rot. Bonds3

About 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one

11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one (PubChem CID 163694594) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one.

Molecular Properties

Compound Name11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one
PubChem CID163694594
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one
SMILESO=C1NC(CCc2cccc(F)c2)C=C2N1CC1COCN21
InChIInChI=1S/C16H18FN3O2/c17-12-3-1-2-11(6-12)4-5-13-7-15-19(16(21)18-13)8-14-9-22-10-20(14)15/h1-3,6-7,13-14H,4-5,8-10H2,(H,18,21)
InChIKeyJVVVHTIASBNOJB-UHFFFAOYSA-N
XLogP1.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-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

(6R)-11-[(3-fluorophenyl)methoxy]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 130226969
(3S)-3-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141332966
3-ethyl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,5-dione
CID 64960886
5-[2-(3-fluorophenyl)ethyl]-3-hydroxypiperidin-2-one
CID 121493754
11-[2-(3-fluorophenyl)ethynyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 139312937
3-[2-(3-fluorophenyl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894120
1-[2-(3-fluorophenyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64961025
(2S)-2-[2-(3-fluorophenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 90117469
1-(3-cyclopentylpropyl)-3-fluorobenzene
CID 118922459
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
(1S,5R)-9-[(3-fluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-amine
CID 67845868
4-[2-(3-fluorophenyl)ethyl]piperazine-2,6-dione
CID 63789963

Frequently Asked Questions

What is the IUPAC name of 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one?
The IUPAC name of 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one (CID 163694594) is 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one.
What is the SMILES notation for 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one?
The canonical SMILES for 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one is O=C1NC(CCc2cccc(F)c2)C=C2N1CC1COCN21.
What is the InChIKey of 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one?
The InChIKey is JVVVHTIASBNOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c17-12-3-1-2-11(6-12)4-5-13-7-15-19(16(21)18-13)8-14-9-22-10-20(14)15/h1-3,6-7,13-14H,4-5,8-10H2,(H,18,21).
What are the key properties of 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one?
11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one has a molecular weight of 303.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(3-fluorophenyl)ethyl]-4-oxa-2,8,10-triazatricyclo[6.4.0.02,6]dodec-1(12)-en-9-one is sourced from PubChem (CID 163694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).