1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C18H17FN4OS — CID 133475966

About 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133475966) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 133475966
• Molecular Formula: C18H17FN4OS
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.11
• IUPAC Name: 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ncnc3sccc23)c2ccc(F)cc2C1
• InChI: InChI=1S/C18H17FN4OS/c1-11(24)23-6-4-16(14-3-2-13(19)8-12(14)9-23)22-17-15-5-7-25-18(15)21-10-20-17/h2-3,5,7-8,10,16H,4,6,9H2,1H3,(H,20,21,22)
• InChIKey: WVWGGOFRXIKTAO-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The IUPAC name of 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133475966) is 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

What is the SMILES notation for 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The canonical SMILES for 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2ncnc3sccc23)c2ccc(F)cc2C1.

What is the InChIKey of 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

The InChIKey is WVWGGOFRXIKTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4OS/c1-11(24)23-6-4-16(14-3-2-13(19)8-12(14)9-23)22-17-15-5-7-25-18(15)21-10-20-17/h2-3,5,7-8,10,16H,4,6,9H2,1H3,(H,20,21,22).

What are the key properties of 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?

1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 356.43 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133475966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).