1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C24H27N5O3 — CID 74505513

About 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 74505513) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 74505513
• Molecular Formula: C24H27N5O3
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.21
• IUPAC Name: 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)CC2CC3CN(C3CCOCC3)C2)c1
• InChI: InChI=1S/C24H27N5O3/c25-12-16-2-1-3-19(11-16)26-24(31)27-21-4-5-22-18-10-17(14-29(22)23(21)30)13-28(15-18)20-6-8-32-9-7-20/h1-5,11,17-18,20H,6-10,13-15H2,(H2,26,27,31)
• InChIKey: DDTSMVGLUPWYDX-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 99.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 74505513) is 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

What is the SMILES notation for 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)CC2CC3CN(C3CCOCC3)C2)c1.

What is the InChIKey of 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The InChIKey is DDTSMVGLUPWYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3/c25-12-16-2-1-3-19(11-16)26-24(31)27-21-4-5-22-18-10-17(14-29(22)23(21)30)13-28(15-18)20-6-8-32-9-7-20/h1-5,11,17-18,20H,6-10,13-15H2,(H2,26,27,31).

What are the key properties of 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 433.51 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[11-(oxan-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 74505513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).