N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

C20H28F6N6O6S — CID 155842324

About N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)

N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842324) has the molecular formula C20H28F6N6O6S and a molecular weight of 594.54 g/mol. Its IUPAC name is N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842324
• Molecular Formula: C20H28F6N6O6S
• Molecular Weight: 594.54 g/mol
• Exact Mass: 594.17
• IUPAC Name: N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)N(C)Cc1ncn2c1CN(S(=O)(=O)c1cn(C)cn1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N6O2S.2C2HF3O2/c1-13(2)20(4)8-14-15-9-22(7-5-6-21(15)12-17-14)25(23,24)16-10-19(3)11-18-16;2*3-2(4,5)1(6)7/h10-13H,5-9H2,1-4H3;2*(H,6,7)
• InChIKey: LCOFAEBLIPUUFG-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 150.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.54
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155842324) is N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is CC(C)N(C)Cc1ncn2c1CN(S(=O)(=O)c1cn(C)cn1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LCOFAEBLIPUUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2S.2C2HF3O2/c1-13(2)20(4)8-14-15-9-22(7-5-6-21(15)12-17-14)25(23,24)16-10-19(3)11-18-16;2*3-2(4,5)1(6)7/h10-13H,5-9H2,1-4H3;2*(H,6,7).

What are the key properties of N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)?

N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 594.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[[8-(1-methylimidazol-4-yl)sulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).