1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione

C38H45FN8O3 — CID 167474722

About 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione

1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione (PubChem CID 167474722) has the molecular formula C38H45FN8O3 and a molecular weight of 680.83 g/mol. Its IUPAC name is 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 167474722
• Molecular Formula: C38H45FN8O3
• Molecular Weight: 680.83 g/mol
• Exact Mass: 680.36
• IUPAC Name: 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione
• SMILES: CC1(C)CCc2c(-c3cc4cc(C(=O)N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(F)c7)CC6)CC5)ccc4[nH]3)n[nH]c2C1
• InChI: InChI=1S/C38H45FN8O3/c1-38(2)11-7-28-32(22-38)42-43-35(28)31-20-26-19-25(3-5-30(26)40-31)36(49)46-17-15-44(16-18-46)23-24-8-12-45(13-9-24)27-4-6-33(29(39)21-27)47-14-10-34(48)41-37(47)50/h3-6,19-21,24,40H,7-18,22-23H2,1-2H3,(H,42,43)(H,41,48,50)
• InChIKey: IQQCWWGDLFINMQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 120.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione (CID 167474722) is 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione is CC1(C)CCc2c(-c3cc4cc(C(=O)N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)c(F)c7)CC6)CC5)ccc4[nH]3)n[nH]c2C1.

What is the InChIKey of 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione?

The InChIKey is IQQCWWGDLFINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45FN8O3/c1-38(2)11-7-28-32(22-38)42-43-35(28)31-20-26-19-25(3-5-30(26)40-31)36(49)46-17-15-44(16-18-46)23-24-8-12-45(13-9-24)27-4-6-33(29(39)21-27)47-14-10-34(48)41-37(47)50/h3-6,19-21,24,40H,7-18,22-23H2,1-2H3,(H,42,43)(H,41,48,50).

What are the key properties of 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione?

1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione has a molecular weight of 680.83 g/mol, XLogP of 5.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indole-5-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-fluorophenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167474722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).