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

C31H32FN7O — CID 1470688

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

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1470688) has the molecular formula C31H32FN7O and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)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-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1470688
• Molecular Formula: C31H32FN7O
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.27
• IUPAC Name: 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)cc12
• InChI: InChI=1S/C31H32FN7O/c1-21-12-13-22(2)28-24(21)20-25(31(40)33-28)29(30-34-35-36-39(30)15-14-23-8-4-3-5-9-23)38-18-16-37(17-19-38)27-11-7-6-10-26(27)32/h3-13,20,29H,14-19H2,1-2H3,(H,33,40)/t29-/m0/s1
• InChIKey: MJLGYOMHUHUVRQ-LJAQVGFWSA-N
• XLogP: 4.42
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.42
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-phenylethyl)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-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1470688) is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)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-phenylethyl)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-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)cc12.

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

The InChIKey is MJLGYOMHUHUVRQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32FN7O/c1-21-12-13-22(2)28-24(21)20-25(31(40)33-28)29(30-34-35-36-39(30)15-14-23-8-4-3-5-9-23)38-18-16-37(17-19-38)27-11-7-6-10-26(27)32/h3-13,20,29H,14-19H2,1-2H3,(H,33,40)/t29-/m0/s1.

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

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 537.64 g/mol, XLogP of 4.42, 7 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-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1470688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).