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

C23H19FN2O4 — CID 3391858

IUPAC4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(F)c(Oc2ccccc2)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H19FN2O4/c1-29-18-11-17(24)19(30-16-5-3-2-4-6-16)10-15(18)12-25-26-22(27)20-13-7-8-14(9-13)21(20)23(26)28/h2-8,10-14,20-21H,9H2,1H3
InChIKeyPMVGTWWWSJHPOK-UHFFFAOYSA-N
MW406.41 g/mol
LogP3.77
Rot. Bonds5

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

4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3391858) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3391858
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(F)c(Oc2ccccc2)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C23H19FN2O4/c1-29-18-11-17(24)19(30-16-5-3-2-4-6-16)10-15(18)12-25-26-22(27)20-13-7-8-14(9-13)21(20)23(26)28/h2-8,10-14,20-21H,9H2,1H3
InChIKeyPMVGTWWWSJHPOK-UHFFFAOYSA-N
XLogP3.77
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3391858) is 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(F)c(Oc2ccccc2)cc1C=NN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PMVGTWWWSJHPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-29-18-11-17(24)19(30-16-5-3-2-4-6-16)10-15(18)12-25-26-22(27)20-13-7-8-14(9-13)21(20)23(26)28/h2-8,10-14,20-21H,9H2,1H3.
What are the key properties of 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 406.41 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3391858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).