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

C27H25FN2O4 — CID 3879243

IUPAC4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C27H25FN2O4/c1-3-4-20-11-17(12-22(33-2)25(20)34-15-16-5-9-21(28)10-6-16)14-29-30-26(31)23-18-7-8-19(13-18)24(23)27(30)32/h3,5-12,14,18-19,23-24H,1,4,13,15H2,2H3
InChIKeyYKXKYSPIXPBDRR-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.28
Rot. Bonds8

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

4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3879243) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3879243
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C27H25FN2O4/c1-3-4-20-11-17(12-22(33-2)25(20)34-15-16-5-9-21(28)10-6-16)14-29-30-26(31)23-18-7-8-19(13-18)24(23)27(30)32/h3,5-12,14,18-19,23-24H,1,4,13,15H2,2H3
InChIKeyYKXKYSPIXPBDRR-UHFFFAOYSA-N
XLogP4.28
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.28
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

4-[[5-Chloro-2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3254083
4-[[4-[(2-Fluorophenyl)methoxy]-3,5-dimethoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3291484
4-[[5-Chloro-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3293697
4-[[4-[(2-Fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298710
4-[[4-[(3-Fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298711
4-[[4-[(4-Fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3298712
4-[[2-[(4-Fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3308188
4-[[3-Chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3391550
4-[(4-Fluoro-2-methoxy-5-phenoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3391858
4-[[2-[(3-Fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3438149
4-[[2-[(2-Fluorophenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3440034
4-[[4-[(2-Fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3527641

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3879243) is 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YKXKYSPIXPBDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-3-4-20-11-17(12-22(33-2)25(20)34-15-16-5-9-21(28)10-6-16)14-29-30-26(31)23-18-7-8-19(13-18)24(23)27(30)32/h3,5-12,14,18-19,23-24H,1,4,13,15H2,2H3.
What are the key properties of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 460.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3879243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).