3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

C25H31FN6O2 — CID 75236157

About 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide

3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 75236157) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
• PubChem CID: 75236157
• Molecular Formula: C25H31FN6O2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.25
• IUPAC Name: 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide
• SMILES: CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)c(F)c1
• InChI: InChI=1S/C25H31FN6O2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: MQNHZGGPZLIVLI-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 80.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?

The IUPAC name of 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide (CID 75236157) is 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)C3CCCN43)CC2)c(F)c1.

What is the InChIKey of 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?

The InChIKey is MQNHZGGPZLIVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-16(2)28-24(33)18-5-6-21(19(26)13-18)31-10-8-30(9-11-31)15-17-12-20-23(27-14-17)32-7-3-4-22(32)25(34)29-20/h5-6,12-14,16,22H,3-4,7-11,15H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide?

3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 466.56 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[4-[(7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl)methyl]piperazin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 75236157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).