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

C17H19FN4O2 — CID 124886452

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

1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 124886452) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 124886452
• Molecular Formula: C17H19FN4O2
• Molecular Weight: 330.36 g/mol
• Exact Mass: 330.15
• IUPAC Name: 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: COc1ccnc(N[C@H]2CCN(C(C)=O)Cc3cc(F)ccc32)n1
• InChI: InChI=1S/C17H19FN4O2/c1-11(23)22-8-6-15(14-4-3-13(18)9-12(14)10-22)20-17-19-7-5-16(21-17)24-2/h3-5,7,9,15H,6,8,10H2,1-2H3,(H,19,20,21)/t15-/m0/s1
• InChIKey: CENNISXVPAOPCK-HNNXBMFYSA-N
• XLogP: 2.53
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.36
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 124886452) is 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

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

The canonical SMILES for 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is COc1ccnc(N[C@H]2CCN(C(C)=O)Cc3cc(F)ccc32)n1.

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

The InChIKey is CENNISXVPAOPCK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-11(23)22-8-6-15(14-4-3-13(18)9-12(14)10-22)20-17-19-7-5-16(21-17)24-2/h3-5,7,9,15H,6,8,10H2,1-2H3,(H,19,20,21)/t15-/m0/s1.

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

1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 330.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 124886452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).