3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

C21H19N7O2 — CID 90082714

About 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone

3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (PubChem CID 90082714) has the molecular formula C21H19N7O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.

Molecular Properties

• Compound Name: 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
• PubChem CID: 90082714
• Molecular Formula: C21H19N7O2
• Molecular Weight: 401.43 g/mol
• Exact Mass: 401.16
• IUPAC Name: 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
• SMILES: O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1C2CCC1COC2
• InChI: InChI=1S/C21H19N7O2/c29-21(27-15-9-10-16(27)12-30-11-15)13-5-7-14(8-6-13)22-19-20-24-25-26-28(20)18-4-2-1-3-17(18)23-19/h1-8,15-16H,9-12H2,(H,22,23)
• InChIKey: JPKLVUXITNSBNC-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.43
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

The IUPAC name of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone (CID 90082714) is 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone.

What is the SMILES notation for 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

The canonical SMILES for 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1C2CCC1COC2.

What is the InChIKey of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

The InChIKey is JPKLVUXITNSBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2/c29-21(27-15-9-10-16(27)12-30-11-15)13-5-7-14(8-6-13)22-19-20-24-25-26-28(20)18-4-2-1-3-17(18)23-19/h1-8,15-16H,9-12H2,(H,22,23).

What are the key properties of 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone?

3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone has a molecular weight of 401.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxa-8-azabicyclo[3.2.1]octan-8-yl-[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone is sourced from PubChem (CID 90082714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).