1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C21H18ClF2N3O — CID 133476074

About 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133476074) has the molecular formula C21H18ClF2N3O and a molecular weight of 401.84 g/mol. Its IUPAC name is 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 133476074
• Molecular Formula: C21H18ClF2N3O
• Molecular Weight: 401.84 g/mol
• Exact Mass: 401.11
• IUPAC Name: 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ccc3c(Cl)ccnc3c2F)c2ccc(F)cc2C1
• InChI: InChI=1S/C21H18ClF2N3O/c1-12(28)27-9-7-18(15-3-2-14(23)10-13(15)11-27)26-19-5-4-16-17(22)6-8-25-21(16)20(19)24/h2-6,8,10,18,26H,7,9,11H2,1H3
• InChIKey: CCRRQLSFTFKRLU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.84
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The IUPAC name of 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133476074) is 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

What is the SMILES notation for 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The canonical SMILES for 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2ccc3c(Cl)ccnc3c2F)c2ccc(F)cc2C1.

What is the InChIKey of 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The InChIKey is CCRRQLSFTFKRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O/c1-12(28)27-9-7-18(15-3-2-14(23)10-13(15)11-27)26-19-5-4-16-17(22)6-8-25-21(16)20(19)24/h2-6,8,10,18,26H,7,9,11H2,1H3.

What are the key properties of 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 401.84 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(4-chloro-8-fluoroquinolin-7-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133476074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).