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

C24H21FN2O4 — CID 5136496

IUPAC4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H21FN2O4/c1-30-20-10-15(4-9-19(20)31-13-14-2-7-18(25)8-3-14)12-26-27-23(28)21-16-5-6-17(11-16)22(21)24(27)29/h2-10,12,16-17,21-22H,11,13H2,1H3
InChIKeyJTXAFFXLAVPSFG-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.55
Rot. Bonds6

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

4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5136496) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5136496
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H21FN2O4/c1-30-20-10-15(4-9-19(20)31-13-14-2-7-18(25)8-3-14)12-26-27-23(28)21-16-5-6-17(11-16)22(21)24(27)29/h2-10,12,16-17,21-22H,11,13H2,1H3
InChIKeyJTXAFFXLAVPSFG-UHFFFAOYSA-N
XLogP3.55
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.55
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-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5136496) is 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]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-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1cc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JTXAFFXLAVPSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-30-20-10-15(4-9-19(20)31-13-14-2-7-18(25)8-3-14)12-26-27-23(28)21-16-5-6-17(11-16)22(21)24(27)29/h2-10,12,16-17,21-22H,11,13H2,1H3.
What are the key properties of 4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 420.44 g/mol, XLogP of 3.55, 6 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-methoxyphenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5136496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).