(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C17H14FNO2 — CID 124718747

IUPAC(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO2/c18-8-1-3-9(4-2-8)19-16(20)14-10-5-6-11(13-7-12(10)13)15(14)17(19)21/h1-6,10-15H,7H2/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKeyDOOMJWWOLLKOHQ-PKCACUDHSA-N
MW283.30 g/mol
LogP2.38
Rot. Bonds1

About (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 124718747) has the molecular formula C17H14FNO2 and a molecular weight of 283.30 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID124718747
Molecular FormulaC17H14FNO2
Molecular Weight283.30 g/mol
Exact Mass283.10
IUPAC Name(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C17H14FNO2/c18-8-1-3-9(4-2-8)19-16(20)14-10-5-6-11(13-7-12(10)13)15(14)17(19)21/h1-6,10-15H,7H2/t10-,11-,12-,13+,14+,15+/m0/s1
InChIKeyDOOMJWWOLLKOHQ-PKCACUDHSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 124718747) is (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is DOOMJWWOLLKOHQ-PKCACUDHSA-N. The full InChI is InChI=1S/C17H14FNO2/c18-8-1-3-9(4-2-8)19-16(20)14-10-5-6-11(13-7-12(10)13)15(14)17(19)21/h1-6,10-15H,7H2/t10-,11-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
(1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 283.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S,10R)-4-(4-fluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 124718747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).