2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride

C18H16ClNO3 — CID 50877014

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
SMILESO=C(Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H16ClNO3/c19-16(21)13(8-10-4-2-1-3-5-10)20-17(22)14-11-6-7-12(9-11)15(14)18(20)23/h1-7,11-15H,8-9H2
InChIKeyHHZDBBXYRHLPAF-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.17
Rot. Bonds4

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride (PubChem CID 50877014) has the molecular formula C18H16ClNO3 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
PubChem CID50877014
Molecular FormulaC18H16ClNO3
Molecular Weight329.78 g/mol
Exact Mass329.08
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
SMILESO=C(Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H16ClNO3/c19-16(21)13(8-10-4-2-1-3-5-10)20-17(22)14-11-6-7-12(9-11)15(14)18(20)23/h1-7,11-15H,8-9H2
InChIKeyHHZDBBXYRHLPAF-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98208692
(2S)-N-benzyl-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 124717216
2-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]acetic acid
CID 50877499
(1R,2R,6S,7R)-4-[(2R)-1-(azepan-1-yl)-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98137697
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenyl-N,N-dipropylpropanamide
CID 98208662
(1R,2S,6S,7S)-4-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6549350
3-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl]amino]propanoic acid
CID 50877574
N-(2,4-dichlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanamide
CID 19133888
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)-3-phenylpropanamide
CID 98279846
(2R)-N-(4-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98279841
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124714935
(2S)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethyl-3-phenylpropanamide
CID 98304710

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride (CID 50877014) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride is O=C(Cl)C(Cc1ccccc1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride?
The InChIKey is HHZDBBXYRHLPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3/c19-16(21)13(8-10-4-2-1-3-5-10)20-17(22)14-11-6-7-12(9-11)15(14)18(20)23/h1-7,11-15H,8-9H2.
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride has a molecular weight of 329.78 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride is sourced from PubChem (CID 50877014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).