4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H19FN2O3 — CID 3440034

IUPAC4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccccc1OCc1ccccc1F
InChIInChI=1S/C23H19FN2O3/c24-18-7-3-1-6-17(18)13-29-19-8-4-2-5-16(19)12-25-26-22(27)20-14-9-10-15(11-14)21(20)23(26)28/h1-10,12,14-15,20-21H,11,13H2
InChIKeyBNYNCCUXJLIRNJ-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.55
Rot. Bonds5

About 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3440034) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3440034
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccccc1OCc1ccccc1F
InChIInChI=1S/C23H19FN2O3/c24-18-7-3-1-6-17(18)13-29-19-8-4-2-5-16(19)12-25-26-22(27)20-14-9-10-15(11-14)21(20)23(26)28/h1-10,12,14-15,20-21H,11,13H2
InChIKeyBNYNCCUXJLIRNJ-UHFFFAOYSA-N
XLogP3.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3440034) is 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1N=Cc1ccccc1OCc1ccccc1F.
What is the InChIKey of 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is BNYNCCUXJLIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3/c24-18-7-3-1-6-17(18)13-29-19-8-4-2-5-16(19)12-25-26-22(27)20-14-9-10-15(11-14)21(20)23(26)28/h1-10,12,14-15,20-21H,11,13H2.
What are the key properties of 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 390.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3440034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).