3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H32FN7O — CID 3175347

About 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3175347) has the molecular formula C28H32FN7O and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3175347
• Molecular Formula: C28H32FN7O
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.27
• IUPAC Name: 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1
• InChI: InChI=1S/C28H32FN7O/c1-18-15-19(2)25-20(16-18)17-22(28(37)30-25)26(27-31-32-33-36(27)21-7-3-4-8-21)35-13-11-34(12-14-35)24-10-6-5-9-23(24)29/h5-6,9-10,15-17,21,26H,3-4,7-8,11-14H2,1-2H3,(H,30,37)
• InChIKey: COBPEDSKEOJEDU-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3175347) is 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccccc4F)CC3)cc2c1.

What is the InChIKey of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is COBPEDSKEOJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O/c1-18-15-19(2)25-20(16-18)17-22(28(37)30-25)26(27-31-32-33-36(27)21-7-3-4-8-21)35-13-11-34(12-14-35)24-10-6-5-9-23(24)29/h5-6,9-10,15-17,21,26H,3-4,7-8,11-14H2,1-2H3,(H,30,37).

What are the key properties of 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 501.61 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3175347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).