dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide

C32H34F3IN2O3 — CID 10462202

About dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide

dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide (PubChem CID 10462202) has the molecular formula C32H34F3IN2O3 and a molecular weight of 678.53 g/mol. Its IUPAC name is dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide.

Molecular Properties

• Compound Name: dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide
• PubChem CID: 10462202
• Molecular Formula: C32H34F3IN2O3
• Molecular Weight: 678.53 g/mol
• Exact Mass: 678.16
• IUPAC Name: dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide
• SMILES: C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3OCC2)cc1)C1CCOCC1.[I-]
• InChI: InChI=1S/C32H33F3N2O3.HI/c1-37(2,29-14-16-39-17-15-29)21-22-3-10-28(11-4-22)36-31(38)25-13-18-40-30-12-7-24(19-26(30)20-25)23-5-8-27(9-6-23)32(33,34)35;/h3-12,19-20,29H,13-18,21H2,1-2H3;1H
• InChIKey: FKKVJVACZHVQDS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide?

The IUPAC name of dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide (CID 10462202) is dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide.

What is the SMILES notation for dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide?

The canonical SMILES for dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide is C[N+](C)(Cc1ccc(NC(=O)C2=Cc3cc(-c4ccc(C(F)(F)F)cc4)ccc3OCC2)cc1)C1CCOCC1.[I-].

What is the InChIKey of dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide?

The InChIKey is FKKVJVACZHVQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O3.HI/c1-37(2,29-14-16-39-17-15-29)21-22-3-10-28(11-4-22)36-31(38)25-13-18-40-30-12-7-24(19-26(30)20-25)23-5-8-27(9-6-23)32(33,34)35;/h3-12,19-20,29H,13-18,21H2,1-2H3;1H.

What are the key properties of dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide?

dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide has a molecular weight of 678.53 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-(oxan-4-yl)-[[4-[[7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carbonyl]amino]phenyl]methyl]azanium iodide is sourced from PubChem (CID 10462202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).