N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

C21H32F6N4O6 — CID 155857156

About N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857156) has the molecular formula C21H32F6N4O6 and a molecular weight of 550.50 g/mol. Its IUPAC name is N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155857156
• Molecular Formula: C21H32F6N4O6
• Molecular Weight: 550.50 g/mol
• Exact Mass: 550.22
• IUPAC Name: N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCc1ncn2c1CN(C1CCOCC1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H30N4O2.2C2HF3O2/c1-19(2)8-11-23-13-16-17-12-20(15-4-9-22-10-5-15)6-3-7-21(17)14-18-16;2*3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;2*(H,6,7)
• InChIKey: QVWCSHPLUACIIX-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 155857156) is N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1ncn2c1CN(C1CCOCC1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QVWCSHPLUACIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.2C2HF3O2/c1-19(2)8-11-23-13-16-17-12-20(15-4-9-22-10-5-15)6-3-7-21(17)14-18-16;2*3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;2*(H,6,7).

What are the key properties of N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid)?

N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[8-(oxan-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).