[4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium

C22H21BrClFN3O2+ — CID 143125485

About [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium

[4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium (PubChem CID 143125485) has the molecular formula C22H21BrClFN3O2+ and a molecular weight of 493.78 g/mol. Its IUPAC name is [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium.

Molecular Properties

• Compound Name: [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium
• PubChem CID: 143125485
• Molecular Formula: C22H21BrClFN3O2+
• Molecular Weight: 493.78 g/mol
• Exact Mass: 492.05
• IUPAC Name: [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium
• SMILES: O=[NH+]c1cc(Cl)c(Br)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C22H20BrClFN3O2/c23-19-9-15(21(26-30)10-20(19)24)3-8-22(29)28-17-6-7-18(28)13-27(12-17)11-14-1-4-16(25)5-2-14/h1-5,8-10,17-18H,6-7,11-13H2/p+1/b8-3+
• InChIKey: ZCUKCLWWFHOZHI-FPYGCLRLSA-O
• XLogP: 3.61
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.78
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium?

The IUPAC name of [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium (CID 143125485) is [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium.

What is the SMILES notation for [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium?

The canonical SMILES for [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium is O=[NH+]c1cc(Cl)c(Br)cc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2.

What is the InChIKey of [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium?

The InChIKey is ZCUKCLWWFHOZHI-FPYGCLRLSA-O. The full InChI is InChI=1S/C22H20BrClFN3O2/c23-19-9-15(21(26-30)10-20(19)24)3-8-22(29)28-17-6-7-18(28)13-27(12-17)11-14-1-4-16(25)5-2-14/h1-5,8-10,17-18H,6-7,11-13H2/p+1/b8-3+.

What are the key properties of [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium?

[4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium has a molecular weight of 493.78 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-oxoazanium is sourced from PubChem (CID 143125485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).