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

C26H25FN4O4 — CID 78452023

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

1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 78452023) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 78452023
• Molecular Formula: C26H25FN4O4
• Molecular Weight: 476.51 g/mol
• Exact Mass: 476.19
• IUPAC Name: 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)COc2ccccc2)C1
• InChI: InChI=1S/C26H25FN4O4/c27-19-5-4-6-20(12-19)28-26(34)29-22-9-10-23-18-11-17(14-31(23)25(22)33)13-30(15-18)24(32)16-35-21-7-2-1-3-8-21/h1-10,12,17-18H,11,13-16H2,(H2,28,29,34)
• InChIKey: AEGMURISFRMSLD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.51
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 78452023) is 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

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

The canonical SMILES for 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is O=C(Nc1cccc(F)c1)Nc1ccc2n(c1=O)CC1CC2CN(C(=O)COc2ccccc2)C1.

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

The InChIKey is AEGMURISFRMSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c27-19-5-4-6-20(12-19)28-26(34)29-22-9-10-23-18-11-17(14-31(23)25(22)33)13-30(15-18)24(32)16-35-21-7-2-1-3-8-21/h1-10,12,17-18H,11,13-16H2,(H2,28,29,34).

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

1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 476.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[6-oxo-11-(2-phenoxyacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 78452023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).