1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea

C21H18N4O3 — CID 3238166

IUPAC1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1
InChIInChI=1S/C21H18N4O3/c26-19-17-12-3-4-13(10-12)18(17)20(27)25(19)16-7-5-14(6-8-16)23-21(28)24-15-2-1-9-22-11-15/h1-9,11-13,17-18H,10H2,(H2,23,24,28)
InChIKeyQTDRDNOQHMFTSZ-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.04
Rot. Bonds3

About 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea

1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea (PubChem CID 3238166) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea
PubChem CID3238166
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea
SMILESO=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1
InChIInChI=1S/C21H18N4O3/c26-19-17-12-3-4-13(10-12)18(17)20(27)25(19)16-7-5-14(6-8-16)23-21(28)24-15-2-1-9-22-11-15/h1-9,11-13,17-18H,10H2,(H2,23,24,28)
InChIKeyQTDRDNOQHMFTSZ-UHFFFAOYSA-N
XLogP3.04
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea (CID 3238166) is 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea is O=C(Nc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1)Nc1cccnc1.
What is the InChIKey of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea?
The InChIKey is QTDRDNOQHMFTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-19-17-12-3-4-13(10-12)18(17)20(27)25(19)16-7-5-14(6-8-16)23-21(28)24-15-2-1-9-22-11-15/h1-9,11-13,17-18H,10H2,(H2,23,24,28).
What are the key properties of 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea?
1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea has a molecular weight of 374.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-pyridin-3-ylurea is sourced from PubChem (CID 3238166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).