1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H26F6N6O6 — CID 155826453

About 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826453) has the molecular formula C21H26F6N6O6 and a molecular weight of 572.46 g/mol. Its IUPAC name is 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826453
• Molecular Formula: C21H26F6N6O6
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.18
• IUPAC Name: 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1C(=O)NCc1cnc2n1CCN(C1CCOC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6O2.2C2HF3O2/c1-21-6-4-18-16(21)17(24)20-11-14-10-19-15-2-5-22(7-8-23(14)15)13-3-9-25-12-13;2*3-2(4,5)1(6)7/h4,6,10,13H,2-3,5,7-9,11-12H2,1H3,(H,20,24);2*(H,6,7)
• InChIKey: WOJDZHSQJNJDBE-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 151.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155826453) is 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1C(=O)NCc1cnc2n1CCN(C1CCOC1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WOJDZHSQJNJDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.2C2HF3O2/c1-21-6-4-18-16(21)17(24)20-11-14-10-19-15-2-5-22(7-8-23(14)15)13-3-9-25-12-13;2*3-2(4,5)1(6)7/h4,6,10,13H,2-3,5,7-9,11-12H2,1H3,(H,20,24);2*(H,6,7).

What are the key properties of 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.46 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[[7-(oxolan-3-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).