1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea

C21H18N4O3 — CID 98144315

About 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea

1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea (PubChem CID 98144315) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea.

Molecular Properties

• Compound Name: 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea
• PubChem CID: 98144315
• Molecular Formula: C21H18N4O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.14
• IUPAC Name: 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea
• SMILES: O=C(Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-19-17-12-4-5-13(11-12)18(17)20(27)25(19)15-8-6-14(7-9-15)23-21(28)24-16-3-1-2-10-22-16/h1-10,12-13,17-18H,11H2,(H2,22,23,24,28)/t12-,13-,17-,18-/m0/s1
• InChIKey: HJWZGNYOFXWRSQ-LUVWLHFXSA-N
• XLogP: 3.04
• TPSA: 91.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea?

The IUPAC name of 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea (CID 98144315) is 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea.

What is the SMILES notation for 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea?

The canonical SMILES for 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea is O=C(Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1)Nc1ccccn1.

What is the InChIKey of 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea?

The InChIKey is HJWZGNYOFXWRSQ-LUVWLHFXSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-19-17-12-4-5-13(11-12)18(17)20(27)25(19)15-8-6-14(7-9-15)23-21(28)24-16-3-1-2-10-22-16/h1-10,12-13,17-18H,11H2,(H2,22,23,24,28)/t12-,13-,17-,18-/m0/s1.

What are the key properties of 1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea?

1-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-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-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 98144315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).