N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide

C26H26FN3O2 — CID 19608024

About N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide

N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide (PubChem CID 19608024) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide
• PubChem CID: 19608024
• Molecular Formula: C26H26FN3O2
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.20
• IUPAC Name: N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide
• SMILES: CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc21
• InChI: InChI=1S/C26H26FN3O2/c1-29(2)23-12-7-17-30(24-11-6-4-9-21(23)24)26(32)18-13-15-19(16-14-18)28-25(31)20-8-3-5-10-22(20)27/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,28,31)
• InChIKey: JUTPQFGRRRTECO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide?

The IUPAC name of N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide (CID 19608024) is N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide.

What is the SMILES notation for N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide?

The canonical SMILES for N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide is CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc21.

What is the InChIKey of N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide?

The InChIKey is JUTPQFGRRRTECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-29(2)23-12-7-17-30(24-11-6-4-9-21(23)24)26(32)18-13-15-19(16-14-18)28-25(31)20-8-3-5-10-22(20)27/h3-6,8-11,13-16,23H,7,12,17H2,1-2H3,(H,28,31).

What are the key properties of N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide?

N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide has a molecular weight of 431.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 19608024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).