2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium

C27H31Cl2N2O2+ — CID 25267029

About 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium

2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium (PubChem CID 25267029) has the molecular formula C27H31Cl2N2O2+ and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium
• PubChem CID: 25267029
• Molecular Formula: C27H31Cl2N2O2+
• Molecular Weight: 486.46 g/mol
• Exact Mass: 485.18
• IUPAC Name: 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium
• SMILES: C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)c(Cl)cc3OCC2)cc1)C1CC2CCC1C2
• InChI: InChI=1S/C27H30Cl2N2O2/c1-31(2,25-12-18-3-6-19(25)11-18)16-17-4-7-22(8-5-17)30-27(32)20-9-10-33-26-15-24(29)23(28)14-21(26)13-20/h4-5,7-8,13-15,18-19,25H,3,6,9-12,16H2,1-2H3/p+1
• InChIKey: BDEURBYUFXUFDZ-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.46
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium?

The IUPAC name of 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium (CID 25267029) is 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium?

The canonical SMILES for 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(Cl)c(Cl)cc3OCC2)cc1)C1CC2CCC1C2.

What is the InChIKey of 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium?

The InChIKey is BDEURBYUFXUFDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30Cl2N2O2/c1-31(2,25-12-18-3-6-19(25)11-18)16-17-4-7-22(8-5-17)30-27(32)20-9-10-33-26-15-24(29)23(28)14-21(26)13-20/h4-5,7-8,13-15,18-19,25H,3,6,9-12,16H2,1-2H3/p+1.

What are the key properties of 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium?

2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium has a molecular weight of 486.46 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]heptanyl-[[4-[(7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carbonyl)amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 25267029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).