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

C25H23FN2O4 — CID 5216947

IUPAC4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C25H23FN2O4/c1-2-31-21-11-15(7-10-20(21)32-14-18-5-3-4-6-19(18)26)13-27-28-24(29)22-16-8-9-17(12-16)23(22)25(28)30/h3-11,13,16-17,22-23H,2,12,14H2,1H3
InChIKeyPPDSNSOLZQZERC-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.94
Rot. Bonds7

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

4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5216947) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5216947
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1OCc1ccccc1F
InChIInChI=1S/C25H23FN2O4/c1-2-31-21-11-15(7-10-20(21)32-14-18-5-3-4-6-19(18)26)13-27-28-24(29)22-16-8-9-17(12-16)23(22)25(28)30/h3-11,13,16-17,22-23H,2,12,14H2,1H3
InChIKeyPPDSNSOLZQZERC-UHFFFAOYSA-N
XLogP3.94
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.94
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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Related Compounds

2-[[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126408773
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126407348
(1R,2R,6S,7R)-4-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124540084
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409267
2-[4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2-ethoxyphenoxy]acetamide
CID 4666536
(1R,2R,6S,7R)-4-[[2,3-dibromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408137
[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-ethoxyphenyl] acetate
CID 126409244
(1R,2S,6R,7R)-4-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126408740
(1R,2S,6R,7R)-4-[[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412047
4-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5036340
(1R,2S,6S,7R)-4-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124535667
4-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 3926337

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5216947) is 4-[[3-ethoxy-4-[(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-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1OCc1ccccc1F.
What is the InChIKey of 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PPDSNSOLZQZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4/c1-2-31-21-11-15(7-10-20(21)32-14-18-5-3-4-6-19(18)26)13-27-28-24(29)22-16-8-9-17(12-16)23(22)25(28)30/h3-11,13,16-17,22-23H,2,12,14H2,1H3.
What are the key properties of 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 434.47 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5216947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).