3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide

C23H20FN3O3 — CID 54774639

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide
SMILESO=C(CC(c1cccc(F)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccnc1
InChIInChI=1S/C23H20FN3O3/c24-16-4-1-3-13(10-16)18(11-19(28)26-17-5-2-8-25-12-17)27-22(29)20-14-6-7-15(9-14)21(20)23(27)30/h1-8,10,12,14-15,18,20-21H,9,11H2,(H,26,28)
InChIKeyNHPXTKIPVKOHHI-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.10
Rot. Bonds5

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide (PubChem CID 54774639) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide
PubChem CID54774639
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide
SMILESO=C(CC(c1cccc(F)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccnc1
InChIInChI=1S/C23H20FN3O3/c24-16-4-1-3-13(10-16)18(11-19(28)26-17-5-2-8-25-12-17)27-22(29)20-14-6-7-15(9-14)21(20)23(27)30/h1-8,10,12,14-15,18,20-21H,9,11H2,(H,26,28)
InChIKeyNHPXTKIPVKOHHI-UHFFFAOYSA-N
XLogP3.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-3-ylpropanamide
CID 54774919
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774679
N-cyclohexyl-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)propanamide
CID 54774711
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 54774695
3-(3-bromophenyl)-N-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774573
N,3-bis(4-chlorophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 54774830
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N-pyridin-3-ylpropanamide
CID 98158707
3-(3-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774637
3-(4-bromophenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(9-oxofluoren-2-yl)propanamide
CID 54775181
(3R)-3-(3-fluorophenyl)-N-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 92709390
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-pyridin-2-ylpropanamide
CID 98304977
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-methoxyphenyl)propanamide
CID 54774650

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide (CID 54774639) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide is O=C(CC(c1cccc(F)c1)N1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccnc1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide?
The InChIKey is NHPXTKIPVKOHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3/c24-16-4-1-3-13(10-16)18(11-19(28)26-17-5-2-8-25-12-17)27-22(29)20-14-6-7-15(9-14)21(20)23(27)30/h1-8,10,12,14-15,18,20-21H,9,11H2,(H,26,28).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide has a molecular weight of 405.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(3-fluorophenyl)-N-pyridin-3-ylpropanamide is sourced from PubChem (CID 54774639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).