[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

C20H28F3N5O3 — CID 155838889

About [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid

[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155838889) has the molecular formula C20H28F3N5O3 and a molecular weight of 443.47 g/mol. Its IUPAC name is [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155838889
• Molecular Formula: C20H28F3N5O3
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.21
• IUPAC Name: [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CC(C)N(C)Cc1ncn2c1CN(C(=O)c1cccn1C)CCC2.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N5O.C2HF3O2/c1-14(2)21(4)11-15-17-12-22(9-6-10-23(17)13-19-15)18(24)16-7-5-8-20(16)3;3-2(4,5)1(6)7/h5,7-8,13-14H,6,9-12H2,1-4H3;(H,6,7)
• InChIKey: LBQZBASQVJGQGN-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155838889) is [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1ncn2c1CN(C(=O)c1cccn1C)CCC2.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is LBQZBASQVJGQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.C2HF3O2/c1-14(2)21(4)11-15-17-12-22(9-6-10-23(17)13-19-15)18(24)16-7-5-8-20(16)3;3-2(4,5)1(6)7/h5,7-8,13-14H,6,9-12H2,1-4H3;(H,6,7).

What are the key properties of [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid?

[1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[methyl(propan-2-yl)amino]methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-(1-methylpyrrol-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).