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

C30H30FN7O — CID 1157663

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

3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1157663) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1157663
• Molecular Formula: C30H30FN7O
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C30H30FN7O/c1-21-7-12-27-24(17-21)18-26(30(39)32-27)28(29-33-34-35-38(29)20-23-8-10-25(31)11-9-23)37-15-13-36(14-16-37)19-22-5-3-2-4-6-22/h2-12,17-18,28H,13-16,19-20H2,1H3,(H,32,39)/t28-/m1/s1
• InChIKey: NXQGUJRNOSXVGT-MUUNZHRXSA-N
• XLogP: 3.92
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 1157663) is 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(Cc4ccccc4)CC3)cc2c1.

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

The InChIKey is NXQGUJRNOSXVGT-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-21-7-12-27-24(17-21)18-26(30(39)32-27)28(29-33-34-35-38(29)20-23-8-10-25(31)11-9-23)37-15-13-36(14-16-37)19-22-5-3-2-4-6-22/h2-12,17-18,28H,13-16,19-20H2,1H3,(H,32,39)/t28-/m1/s1.

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

3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 523.62 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1157663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).