1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C22H22FN3O — CID 133476083

About 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133476083) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 133476083
• Molecular Formula: C22H22FN3O
• Molecular Weight: 363.44 g/mol
• Exact Mass: 363.17
• IUPAC Name: 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ccnc3ccc(C)cc23)c2ccc(F)cc2C1
• InChI: InChI=1S/C22H22FN3O/c1-14-3-6-20-19(11-14)21(7-9-24-20)25-22-8-10-26(15(2)27)13-16-12-17(23)4-5-18(16)22/h3-7,9,11-12,22H,8,10,13H2,1-2H3,(H,24,25)
• InChIKey: JZCOCBBQAZGCHS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.44
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The IUPAC name of 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133476083) is 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

What is the SMILES notation for 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The canonical SMILES for 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2ccnc3ccc(C)cc23)c2ccc(F)cc2C1.

What is the InChIKey of 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The InChIKey is JZCOCBBQAZGCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-14-3-6-20-19(11-14)21(7-9-24-20)25-22-8-10-26(15(2)27)13-16-12-17(23)4-5-18(16)22/h3-7,9,11-12,22H,8,10,13H2,1-2H3,(H,24,25).

What are the key properties of 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 363.44 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-fluoro-5-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).