2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C21H17FN4O3 — CID 59851513

About 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851513) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

• Compound Name: 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• PubChem CID: 59851513
• Molecular Formula: C21H17FN4O3
• Molecular Weight: 392.39 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
• SMILES: O=C1Cc2cnc(NCc3cc(F)cc4c3OCOC4)nc2-c2ccccc2N1
• InChI: InChI=1S/C21H17FN4O3/c22-15-5-13(20-14(6-15)10-28-11-29-20)9-24-21-23-8-12-7-18(27)25-17-4-2-1-3-16(17)19(12)26-21/h1-6,8H,7,9-11H2,(H,25,27)(H,23,24,26)
• InChIKey: QVKIPSVGCDVQSU-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.39
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851513) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(NCc3cc(F)cc4c3OCOC4)nc2-c2ccccc2N1.

What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

The InChIKey is QVKIPSVGCDVQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c22-15-5-13(20-14(6-15)10-28-11-29-20)9-24-21-23-8-12-7-18(27)25-17-4-2-1-3-16(17)19(12)26-21/h1-6,8H,7,9-11H2,(H,25,27)(H,23,24,26).

What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 392.39 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).