1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

C22H23ClF3N3O2 — CID 58495526

About 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone

1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (PubChem CID 58495526) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
• PubChem CID: 58495526
• Molecular Formula: C22H23ClF3N3O2
• Molecular Weight: 453.89 g/mol
• Exact Mass: 453.14
• IUPAC Name: 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone
• SMILES: CO/N=C(\C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1
• InChI: InChI=1S/C22H23ClF3N3O2/c1-14(28-31-2)16-5-3-15(4-6-16)13-27-20-18-10-12-29(21(30)22(24,25)26)11-9-17(18)7-8-19(20)23/h3-8,27H,9-13H2,1-2H3/b28-14+
• InChIKey: LLTZJKBHFIZGSD-CCVNUDIWSA-N
• XLogP: 4.81
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.89
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone (CID 58495526) is 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is CO/N=C(\C)c1ccc(CNc2c(Cl)ccc3c2CCN(C(=O)C(F)(F)F)CC3)cc1.

What is the InChIKey of 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

The InChIKey is LLTZJKBHFIZGSD-CCVNUDIWSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c1-14(28-31-2)16-5-3-15(4-6-16)13-27-20-18-10-12-29(21(30)22(24,25)26)11-9-17(18)7-8-19(20)23/h3-8,27H,9-13H2,1-2H3/b28-14+.

What are the key properties of 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone?

1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 453.89 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-chloro-6-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]methylamino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 58495526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).