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

C27H28FN3O2 — CID 67672666

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

N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (PubChem CID 67672666) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
• PubChem CID: 67672666
• Molecular Formula: C27H28FN3O2
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.22
• IUPAC Name: N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide
• SMILES: Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccccc3C(N(C)C)CCC2F)cc1
• InChI: InChI=1S/C27H28FN3O2/c1-18-8-4-5-9-21(18)26(32)29-20-14-12-19(13-15-20)27(33)31-24-11-7-6-10-22(24)23(30(2)3)16-17-25(31)28/h4-15,23,25H,16-17H2,1-3H3,(H,29,32)
• InChIKey: ICEVQDRUEYTTMW-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide (CID 67672666) is N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide.

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

The canonical SMILES for N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2c3ccccc3C(N(C)C)CCC2F)cc1.

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

The InChIKey is ICEVQDRUEYTTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-18-8-4-5-9-21(18)26(32)29-20-14-12-19(13-15-20)27(33)31-24-11-7-6-10-22(24)23(30(2)3)16-17-25(31)28/h4-15,23,25H,16-17H2,1-3H3,(H,29,32).

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

N-[4-[5-(dimethylamino)-2-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.59, 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-fluoro-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-methylbenzamide is sourced from PubChem (CID 67672666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).