2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide

C32H30FN7O2 — CID 164943789

About 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide

2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide (PubChem CID 164943789) has the molecular formula C32H30FN7O2 and a molecular weight of 563.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide
• PubChem CID: 164943789
• Molecular Formula: C32H30FN7O2
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.24
• IUPAC Name: 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide
• SMILES: CN1C(=O)C2(CCN(C(C(N)=O)c3ccc(F)cc3)CC2)c2c1cnc1[nH]c(-c3cnn(C)c3)c(-c3ccccc3)c21
• InChI: InChI=1S/C32H30FN7O2/c1-38-18-21(16-36-38)27-24(19-6-4-3-5-7-19)25-26-23(17-35-30(25)37-27)39(2)31(42)32(26)12-14-40(15-13-32)28(29(34)41)20-8-10-22(33)11-9-20/h3-11,16-18,28H,12-15H2,1-2H3,(H2,34,41)(H,35,37)
• InChIKey: RKZQARMQYUHDFV-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 113.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide (CID 164943789) is 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide is CN1C(=O)C2(CCN(C(C(N)=O)c3ccc(F)cc3)CC2)c2c1cnc1[nH]c(-c3cnn(C)c3)c(-c3ccccc3)c21.

What is the InChIKey of 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide?

The InChIKey is RKZQARMQYUHDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O2/c1-38-18-21(16-36-38)27-24(19-6-4-3-5-7-19)25-26-23(17-35-30(25)37-27)39(2)31(42)32(26)12-14-40(15-13-32)28(29(34)41)20-8-10-22(33)11-9-20/h3-11,16-18,28H,12-15H2,1-2H3,(H2,34,41)(H,35,37).

What are the key properties of 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide?

2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide has a molecular weight of 563.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-2-[10-methyl-4-(1-methylpyrazol-4-yl)-11-oxo-3-phenylspiro[5,7,10-triazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-12,4'-piperidine]-1'-yl]acetamide is sourced from PubChem (CID 164943789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).