4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)

C26H23F7N4O5 — CID 155827504

About 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)

4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827504) has the molecular formula C26H23F7N4O5 and a molecular weight of 604.48 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827504
• Molecular Formula: C26H23F7N4O5
• Molecular Weight: 604.48 g/mol
• Exact Mass: 604.16
• IUPAC Name: 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1c2cccn2C2CN(Cc3cccc(F)c3)CC2N1Cc1ccccn1
• InChI: InChI=1S/C22H21FN4O.2C2HF3O2/c23-17-6-3-5-16(11-17)12-25-14-20-21(15-25)27(13-18-7-1-2-9-24-18)22(28)19-8-4-10-26(19)20;2*3-2(4,5)1(6)7/h1-11,20-21H,12-15H2;2*(H,6,7)
• InChIKey: JYTHYCJTZNQDRT-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 115.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.48
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) (CID 155827504) is 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1c2cccn2C2CN(Cc3cccc(F)c3)CC2N1Cc1ccccn1.

What is the InChIKey of 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JYTHYCJTZNQDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O.2C2HF3O2/c23-17-6-3-5-16(11-17)12-25-14-20-21(15-25)27(13-18-7-1-2-9-24-18)22(28)19-8-4-10-26(19)20;2*3-2(4,5)1(6)7/h1-11,20-21H,12-15H2;2*(H,6,7).

What are the key properties of 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid)?

4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 604.48 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-fluorophenyl)methyl]-7-(pyridin-2-ylmethyl)-1,4,7-triazatricyclo[7.3.0.02,6]dodeca-9,11-dien-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).