5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide

C25H19Cl3FN3O4 — CID 58176487

About 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide

5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide (PubChem CID 58176487) has the molecular formula C25H19Cl3FN3O4 and a molecular weight of 550.80 g/mol. Its IUPAC name is 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide
• PubChem CID: 58176487
• Molecular Formula: C25H19Cl3FN3O4
• Molecular Weight: 550.80 g/mol
• Exact Mass: 549.04
• IUPAC Name: 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide
• SMILES: COCCOc1ncc(F)cc1C(=O)N[C@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2CC1=O
• InChI: InChI=1S/C25H19Cl3FN3O4/c1-35-6-7-36-25-17(11-15(29)12-30-25)24(34)32-23-20(33)8-13-4-2-3-5-16(13)22(31-23)21-18(27)9-14(26)10-19(21)28/h2-5,9-12,23H,6-8H2,1H3,(H,32,34)/t23-/m1/s1
• InChIKey: MOZNUPWZODZKLZ-HSZRJFAPSA-N
• XLogP: 4.92
• TPSA: 89.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.80
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide?

The IUPAC name of 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide (CID 58176487) is 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide is COCCOc1ncc(F)cc1C(=O)N[C@H]1N=C(c2c(Cl)cc(Cl)cc2Cl)c2ccccc2CC1=O.

What is the InChIKey of 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide?

The InChIKey is MOZNUPWZODZKLZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H19Cl3FN3O4/c1-35-6-7-36-25-17(11-15(29)12-30-25)24(34)32-23-20(33)8-13-4-2-3-5-16(13)22(31-23)21-18(27)9-14(26)10-19(21)28/h2-5,9-12,23H,6-8H2,1H3,(H,32,34)/t23-/m1/s1.

What are the key properties of 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide?

5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide has a molecular weight of 550.80 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-(2-methoxyethoxy)-N-[(3S)-4-oxo-1-(2,4,6-trichlorophenyl)-3,5-dihydro-2-benzazepin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58176487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).