N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C25H24FN5O3 — CID 85006824

About N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 85006824) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 85006824
• Molecular Formula: C25H24FN5O3
• Molecular Weight: 461.50 g/mol
• Exact Mass: 461.19
• IUPAC Name: N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: O=C(Nc1ccccc1)Nc1ccc(=O)n2c1C1CC(CN(C(=O)Nc3ccc(F)cc3)C1)C2
• InChI: InChI=1S/C25H24FN5O3/c26-18-6-8-20(9-7-18)28-25(34)30-13-16-12-17(15-30)23-21(10-11-22(32)31(23)14-16)29-24(33)27-19-4-2-1-3-5-19/h1-11,16-17H,12-15H2,(H,28,34)(H2,27,29,33)
• InChIKey: YGQURAOOVSMEEQ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 95.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 85006824) is N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is O=C(Nc1ccccc1)Nc1ccc(=O)n2c1C1CC(CN(C(=O)Nc3ccc(F)cc3)C1)C2.

What is the InChIKey of N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is YGQURAOOVSMEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c26-18-6-8-20(9-7-18)28-25(34)30-13-16-12-17(15-30)23-21(10-11-22(32)31(23)14-16)29-24(33)27-19-4-2-1-3-5-19/h1-11,16-17H,12-15H2,(H,28,34)(H2,27,29,33).

What are the key properties of N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 461.50 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-6-oxo-3-(phenylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 85006824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).