1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea

C22H26FN3O3 — CID 166233885

IUPAC1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea
SMILESCc1cc(C(C)NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc(C)c1F
InChIInChI=1S/C22H26FN3O3/c1-11-8-16(9-12(2)19(11)23)13(3)25-22(29)24-6-7-26-20(27)17-14-4-5-15(10-14)18(17)21(26)28/h4-5,8-9,13-15,17-18H,6-7,10H2,1-3H3,(H2,24,25,29)
InChIKeyWCNQIDZVEFKFLJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.61
Rot. Bonds5

About 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea

1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea (PubChem CID 166233885) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea
PubChem CID166233885
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea
SMILESCc1cc(C(C)NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc(C)c1F
InChIInChI=1S/C22H26FN3O3/c1-11-8-16(9-12(2)19(11)23)13(3)25-22(29)24-6-7-26-20(27)17-14-4-5-15(10-14)18(17)21(26)28/h4-5,8-9,13-15,17-18H,6-7,10H2,1-3H3,(H2,24,25,29)
InChIKeyWCNQIDZVEFKFLJ-UHFFFAOYSA-N
XLogP2.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea?
The IUPAC name of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea (CID 166233885) is 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea.
What is the SMILES notation for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea?
The canonical SMILES for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea is Cc1cc(C(C)NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc(C)c1F.
What is the InChIKey of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea?
The InChIKey is WCNQIDZVEFKFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-11-8-16(9-12(2)19(11)23)13(3)25-22(29)24-6-7-26-20(27)17-14-4-5-15(10-14)18(17)21(26)28/h4-5,8-9,13-15,17-18H,6-7,10H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea?
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea has a molecular weight of 399.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]-3-[1-(4-fluoro-3,5-dimethylphenyl)ethyl]urea is sourced from PubChem (CID 166233885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).