2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C21H23F3N4O5 — CID 118745094

About 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745094) has the molecular formula C21H23F3N4O5 and a molecular weight of 468.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118745094
• Molecular Formula: C21H23F3N4O5
• Molecular Weight: 468.43 g/mol
• Exact Mass: 468.16
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cn1ccnc1CN1CCC2(CC(=O)N(c3ccc4c(c3)OCO4)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H22N4O3.C2HF3O2/c1-21-7-5-20-17(21)10-22-6-4-19(11-22)9-18(24)23(12-19)14-2-3-15-16(8-14)26-13-25-15;3-2(4,5)1(6)7/h2-3,5,7-8H,4,6,9-13H2,1H3;(H,6,7)
• InChIKey: HOMXPYNVXCOJFV-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.43
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118745094) is 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC(=O)N(c3ccc4c(c3)OCO4)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is HOMXPYNVXCOJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.C2HF3O2/c1-21-7-5-20-17(21)10-22-6-4-19(11-22)9-18(24)23(12-19)14-2-3-15-16(8-14)26-13-25-15;3-2(4,5)1(6)7/h2-3,5,7-8H,4,6,9-13H2,1H3;(H,6,7).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 468.43 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-7-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).