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

C28H34FN7O — CID 1159061

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

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1159061) has the molecular formula C28H34FN7O and a molecular weight of 503.63 g/mol. Its IUPAC name is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159061
• Molecular Formula: C28H34FN7O
• Molecular Weight: 503.63 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C28H34FN7O/c1-6-28(4,5)36-26(31-32-33-36)25(21-17-20-18(2)11-12-19(3)24(20)30-27(21)37)35-15-13-34(14-16-35)23-10-8-7-9-22(23)29/h7-12,17,25H,6,13-16H2,1-5H3,(H,30,37)/t25-/m0/s1
• InChIKey: ACXXVDHCQFNRSA-VWLOTQADSA-N
• XLogP: 4.33
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1159061) is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1.

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

The InChIKey is ACXXVDHCQFNRSA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34FN7O/c1-6-28(4,5)36-26(31-32-33-36)25(21-17-20-18(2)11-12-19(3)24(20)30-27(21)37)35-15-13-34(14-16-35)23-10-8-7-9-22(23)29/h7-12,17,25H,6,13-16H2,1-5H3,(H,30,37)/t25-/m0/s1.

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

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 503.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).