1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C24H24F3N5O3 — CID 118159831

About 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118159831) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 118159831
• Molecular Formula: C24H24F3N5O3
• Molecular Weight: 487.48 g/mol
• Exact Mass: 487.18
• IUPAC Name: 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)N1CCC(c2cc3c(ccc4nnc(C)n43)n2Cc2ccccc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H23N5O.C2HF3O2/c1-15-23-24-22-9-8-19-21(27(15)22)12-20(18-10-11-25(14-18)16(2)28)26(19)13-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,12,18H,10-11,13-14H2,1-2H3;(H,6,7)
• InChIKey: JEPXCJHHJSCBSM-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 92.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 118159831) is 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is CC(=O)N1CCC(c2cc3c(ccc4nnc(C)n43)n2Cc2ccccc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is JEPXCJHHJSCBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.C2HF3O2/c1-15-23-24-22-9-8-19-21(27(15)22)12-20(18-10-11-25(14-18)16(2)28)26(19)13-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-9,12,18H,10-11,13-14H2,1-2H3;(H,6,7).

What are the key properties of 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 487.48 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-4-yl)pyrrolidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118159831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).