1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C19H18FN5O — CID 133476129

About 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133476129) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• PubChem CID: 133476129
• Molecular Formula: C19H18FN5O
• Molecular Weight: 351.39 g/mol
• Exact Mass: 351.15
• IUPAC Name: 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
• SMILES: CC(=O)N1CCC(Nc2ccc3nccnc3n2)c2ccc(F)cc2C1
• InChI: InChI=1S/C19H18FN5O/c1-12(26)25-9-6-16(15-3-2-14(20)10-13(15)11-25)23-18-5-4-17-19(24-18)22-8-7-21-17/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,22,23,24)
• InChIKey: PHNXJGRKEBITLR-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.39
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133476129) is 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

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

The canonical SMILES for 1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2ccc3nccnc3n2)c2ccc(F)cc2C1.

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

The InChIKey is PHNXJGRKEBITLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O/c1-12(26)25-9-6-16(15-3-2-14(20)10-13(15)11-25)23-18-5-4-17-19(24-18)22-8-7-21-17/h2-5,7-8,10,16H,6,9,11H2,1H3,(H,22,23,24).

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

1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 351.39 g/mol, XLogP of 3.07, 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-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133476129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).