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

C18H19BrFN3O — CID 133475974

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

1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133475974) has the molecular formula C18H19BrFN3O and a molecular weight of 392.27 g/mol. Its IUPAC name is 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 133475974
• Molecular Formula: C18H19BrFN3O
• Molecular Weight: 392.27 g/mol
• Exact Mass: 391.07
• IUPAC Name: 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ccc(Br)c(C)n2)c2ccc(F)cc2C1
• InChI: InChI=1S/C18H19BrFN3O/c1-11-16(19)5-6-18(21-11)22-17-7-8-23(12(2)24)10-13-9-14(20)3-4-15(13)17/h3-6,9,17H,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: QFUZUNCNZBQVFY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.27
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133475974) is 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

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

The canonical SMILES for 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2ccc(Br)c(C)n2)c2ccc(F)cc2C1.

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

The InChIKey is QFUZUNCNZBQVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O/c1-11-16(19)5-6-18(21-11)22-17-7-8-23(12(2)24)10-13-9-14(20)3-4-15(13)17/h3-6,9,17H,7-8,10H2,1-2H3,(H,21,22).

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

1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 392.27 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133475974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).