2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O7 — CID 155828296

About 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)

2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828296) has the molecular formula C23H28F6N4O7 and a molecular weight of 586.49 g/mol. Its IUPAC name is 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155828296
• Molecular Formula: C23H28F6N4O7
• Molecular Weight: 586.49 g/mol
• Exact Mass: 586.19
• IUPAC Name: 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ncccc1CN1Cc2cccn2CC(OCC(=O)N(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4O3.2C2HF3O2/c1-21(2)18(24)14-26-17-12-22(11-16-7-5-9-23(16)13-17)10-15-6-4-8-20-19(15)25-3;2*3-2(4,5)1(6)7/h4-9,17H,10-14H2,1-3H3;2*(H,6,7)
• InChIKey: KZSZLDUXLRJDLV-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 134.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155828296) is 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1Cc2cccn2CC(OCC(=O)N(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KZSZLDUXLRJDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.2C2HF3O2/c1-21(2)18(24)14-26-17-12-22(11-16-7-5-9-23(16)13-17)10-15-6-4-8-20-19(15)25-3;2*3-2(4,5)1(6)7/h4-9,17H,10-14H2,1-3H3;2*(H,6,7).

What are the key properties of 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?

2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-methoxy-3-pyridinyl)methyl]-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-4-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).