1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

C20H20N8O — CID 73442117

About 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (PubChem CID 73442117) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.

Molecular Properties

• Compound Name: 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
• PubChem CID: 73442117
• Molecular Formula: C20H20N8O
• Molecular Weight: 388.44 g/mol
• Exact Mass: 388.18
• IUPAC Name: 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
• SMILES: O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCCNCC1
• InChI: InChI=1S/C20H20N8O/c29-20(27-12-3-10-21-11-13-27)14-6-8-15(9-7-14)22-18-19-24-25-26-28(19)17-5-2-1-4-16(17)23-18/h1-2,4-9,21H,3,10-13H2,(H,22,23)
• InChIKey: KWGLWTWZQUEIGH-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 100.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.44
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

The IUPAC name of 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (CID 73442117) is 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.

What is the SMILES notation for 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

The canonical SMILES for 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCCNCC1.

What is the InChIKey of 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

The InChIKey is KWGLWTWZQUEIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O/c29-20(27-12-3-10-21-11-13-27)14-6-8-15(9-7-14)22-18-19-24-25-26-28(19)17-5-2-1-4-16(17)23-18/h1-2,4-9,21H,3,10-13H2,(H,22,23).

What are the key properties of 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone has a molecular weight of 388.44 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-diazepan-1-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is sourced from PubChem (CID 73442117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).