[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid

C₂₆H₂₉F₃N₄O₄ — CID 155867706

About [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid

[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867706) has the molecular formula C₂₆H₂₉F₃N₄O₄ and a molecular weight of 518.54 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155867706
• Molecular Formula: C₂₆H₂₉F₃N₄O₄
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.21
• IUPAC Name: [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: COCc1cccc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O2.C2HF3O2/c1-26(2)21-9-7-19(8-10-21)24(29)27-12-11-23-25-16-22(28(23)14-13-27)20-6-4-5-18(15-20)17-30-3;3-2(4,5)1(6)7/h4-10,15-16H,11-14,17H2,1-3H3;(H,6,7)
• InChIKey: QDXGVEVBIKLEMZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867706) is [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid is COCc1cccc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)c1.O=C(O)C(F)(F)F.

What is the InChIKey of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is QDXGVEVBIKLEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.C2HF3O2/c1-26(2)21-9-7-19(8-10-21)24(29)27-12-11-23-25-16-22(28(23)14-13-27)20-6-4-5-18(15-20)17-30-3;3-2(4,5)1(6)7/h4-10,15-16H,11-14,17H2,1-3H3;(H,6,7).

What are the key properties of [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid?

[4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 518.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(dimethylamino)phenyl]-[3-[3-(methoxymethyl)phenyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155867706 — identifiers, structure, computed properties (public domain)

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