3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide

C22H25BrN2O3 — CID 54775195

IUPAC3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC(c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H25BrN2O3/c1-3-24(4-2)18(26)12-17(13-7-9-16(23)10-8-13)25-21(27)19-14-5-6-15(11-14)20(19)22(25)28/h5-10,14-15,17,19-20H,3-4,11-12H2,1-2H3
InChIKeySBLQVDWZAJWSCE-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.56
Rot. Bonds6

About 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide

3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide (PubChem CID 54775195) has the molecular formula C22H25BrN2O3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide
PubChem CID54775195
Molecular FormulaC22H25BrN2O3
Molecular Weight445.36 g/mol
Exact Mass444.10
IUPAC Name3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC(c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C22H25BrN2O3/c1-3-24(4-2)18(26)12-17(13-7-9-16(23)10-8-13)25-21(27)19-14-5-6-15(11-14)20(19)22(25)28/h5-10,14-15,17,19-20H,3-4,11-12H2,1-2H3
InChIKeySBLQVDWZAJWSCE-UHFFFAOYSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide?
The IUPAC name of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide (CID 54775195) is 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide?
The canonical SMILES for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide is CCN(CC)C(=O)CC(c1ccc(Br)cc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide?
The InChIKey is SBLQVDWZAJWSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3/c1-3-24(4-2)18(26)12-17(13-7-9-16(23)10-8-13)25-21(27)19-14-5-6-15(11-14)20(19)22(25)28/h5-10,14-15,17,19-20H,3-4,11-12H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide?
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide has a molecular weight of 445.36 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N,N-diethylpropanamide is sourced from PubChem (CID 54775195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).