5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride

C29H37ClFN5O4 — CID 171687595

About 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride

5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride (PubChem CID 171687595) has the molecular formula C29H37ClFN5O4 and a molecular weight of 574.10 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride
• PubChem CID: 171687595
• Molecular Formula: C29H37ClFN5O4
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.25
• IUPAC Name: 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride
• SMILES: CC(C)CC(=O)N1CCCN(C(=O)CCC2(c3ccc(F)cc3)NC(=O)NC2=O)CCNCc2ccccc21.Cl
• InChI: InChI=1S/C29H36FN5O4.ClH/c1-20(2)18-26(37)35-16-5-15-34(17-14-31-19-21-6-3-4-7-24(21)35)25(36)12-13-29(27(38)32-28(39)33-29)22-8-10-23(30)11-9-22;/h3-4,6-11,20,31H,5,12-19H2,1-2H3,(H2,32,33,38,39);1H
• InChIKey: BGMIIZFCCNIHDT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride?

The IUPAC name of 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride (CID 171687595) is 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride.

What is the SMILES notation for 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride?

The canonical SMILES for 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride is CC(C)CC(=O)N1CCCN(C(=O)CCC2(c3ccc(F)cc3)NC(=O)NC2=O)CCNCc2ccccc21.Cl.

What is the InChIKey of 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride?

The InChIKey is BGMIIZFCCNIHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O4.ClH/c1-20(2)18-26(37)35-16-5-15-34(17-14-31-19-21-6-3-4-7-24(21)35)25(36)12-13-29(27(38)32-28(39)33-29)22-8-10-23(30)11-9-22;/h3-4,6-11,20,31H,5,12-19H2,1-2H3,(H2,32,33,38,39);1H.

What are the key properties of 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride?

5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride has a molecular weight of 574.10 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-5-[3-[2-(3-methylbutanoyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-6-yl]-3-oxopropyl]imidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 171687595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).