3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

C27H32FN7O — CID 3150023

About 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3150023) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3150023
• Molecular Formula: C27H32FN7O
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.27
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1
• InChI: InChI=1S/C27H32FN7O/c1-5-18-10-11-22-19(16-18)17-20(26(36)29-22)24(25-30-31-32-35(25)27(2,3)4)34-14-12-33(13-15-34)23-9-7-6-8-21(23)28/h6-11,16-17,24H,5,12-15H2,1-4H3,(H,29,36)
• InChIKey: ZIZJQZBLUAUJRB-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 3150023) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(c4ccccc4F)CC3)cc2c1.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is ZIZJQZBLUAUJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-5-18-10-11-22-19(16-18)17-20(26(36)29-22)24(25-30-31-32-35(25)27(2,3)4)34-14-12-33(13-15-34)23-9-7-6-8-21(23)28/h6-11,16-17,24H,5,12-15H2,1-4H3,(H,29,36).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 489.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).