6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

C31H32FN7O2 — CID 98100776

About 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 98100776) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 98100776
• Molecular Formula: C31H32FN7O2
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.26
• IUPAC Name: 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1
• InChI: InChI=1S/C31H32FN7O2/c1-2-41-24-12-13-27-23(20-24)21-25(31(40)33-27)29(30-34-35-36-39(30)15-14-22-8-4-3-5-9-22)38-18-16-37(17-19-38)28-11-7-6-10-26(28)32/h3-13,20-21,29H,2,14-19H2,1H3,(H,33,40)/t29-/m1/s1
• InChIKey: UEAJXWXUYDQNQM-GDLZYMKVSA-N
• XLogP: 4.21
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 98100776) is 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCc3ccccc3)N3CCN(c4ccccc4F)CC3)cc2c1.

What is the InChIKey of 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The InChIKey is UEAJXWXUYDQNQM-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-2-41-24-12-13-27-23(20-24)21-25(31(40)33-27)29(30-34-35-36-39(30)15-14-22-8-4-3-5-9-22)38-18-16-37(17-19-38)28-11-7-6-10-26(28)32/h3-13,20-21,29H,2,14-19H2,1H3,(H,33,40)/t29-/m1/s1.

What are the key properties of 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 553.64 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 98100776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).