4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid

C15H18N2O3 — CID 3674354

IUPAC4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C15H18N2O3/c18-14-4-1-3-13-12-7-11(9-17(13)14)8-16(10-12)6-2-5-15(19)20/h1-5,11-12H,6-10H2,(H,19,20)
InChIKeyLSKSYGLPQQTGRU-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.91
Rot. Bonds3

About 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid

4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid (PubChem CID 3674354) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
PubChem CID3674354
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C15H18N2O3/c18-14-4-1-3-13-12-7-11(9-17(13)14)8-16(10-12)6-2-5-15(19)20/h1-5,11-12H,6-10H2,(H,19,20)
InChIKeyLSKSYGLPQQTGRU-UHFFFAOYSA-N
XLogP0.91
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3771510
11-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3578605
11-[4-(4-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3829811
11-[4-(3-methylpiperidin-1-yl)-4-oxobut-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3842085
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
ethyl 1-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoyl]piperidine-3-carboxylate
CID 5233283
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891

Frequently Asked Questions

What is the IUPAC name of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid?
The IUPAC name of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid (CID 3674354) is 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid.
What is the SMILES notation for 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid?
The canonical SMILES for 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid is O=C(O)C=CCN1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid?
The InChIKey is LSKSYGLPQQTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14-4-1-3-13-12-7-11(9-17(13)14)8-16(10-12)6-2-5-15(19)20/h1-5,11-12H,6-10H2,(H,19,20).
What are the key properties of 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid?
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid is sourced from PubChem (CID 3674354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).