[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride

C25H30Cl2FN5O2 — CID 69367346

About [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride

[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride (PubChem CID 69367346) has the molecular formula C25H30Cl2FN5O2 and a molecular weight of 522.45 g/mol. Its IUPAC name is [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride.

Molecular Properties

• Compound Name: [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride
• PubChem CID: 69367346
• Molecular Formula: C25H30Cl2FN5O2
• Molecular Weight: 522.45 g/mol
• Exact Mass: 521.18
• IUPAC Name: [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride
• SMILES: Cc1cc(C=CC(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(NC(N)=O)cc1Cl.Cl
• InChI: InChI=1S/C25H29ClFN5O2.ClH/c1-16-9-18(23(10-22(16)26)29-25(28)34)5-8-24(33)32-20-12-30(2)13-21(32)15-31(14-20)11-17-3-6-19(27)7-4-17;/h3-10,20-21H,11-15H2,1-2H3,(H3,28,29,34);1H
• InChIKey: DGJMLIHYOQELDD-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.45
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride?

The IUPAC name of [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride (CID 69367346) is [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride.

What is the SMILES notation for [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride?

The canonical SMILES for [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride is Cc1cc(C=CC(=O)N2C3CN(C)CC2CN(Cc2ccc(F)cc2)C3)c(NC(N)=O)cc1Cl.Cl.

What is the InChIKey of [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride?

The InChIKey is DGJMLIHYOQELDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN5O2.ClH/c1-16-9-18(23(10-22(16)26)29-25(28)34)5-8-24(33)32-20-12-30(2)13-21(32)15-31(14-20)11-17-3-6-19(27)7-4-17;/h3-10,20-21H,11-15H2,1-2H3,(H3,28,29,34);1H.

What are the key properties of [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride?

[5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride has a molecular weight of 522.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-2-[3-[3-[(4-fluorophenyl)methyl]-7-methyl-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-3-oxoprop-1-enyl]-4-methylphenyl]urea;hydrochloride is sourced from PubChem (CID 69367346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).