3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

C30H30FN7O — CID 1148340

About 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1148340) has the molecular formula C30H30FN7O and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1148340
• Molecular Formula: C30H30FN7O
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• IUPAC Name: 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1
• InChI: InChI=1S/C30H30FN7O/c1-2-21-8-13-27-23(18-21)19-26(30(39)32-27)28(29-33-34-35-38(29)20-22-6-4-3-5-7-22)37-16-14-36(15-17-37)25-11-9-24(31)10-12-25/h3-13,18-19,28H,2,14-17,20H2,1H3,(H,32,39)/t28-/m0/s1
• InChIKey: RXFANQFCUACSMD-NDEPHWFRSA-N
• XLogP: 4.18
• 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	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 1148340) is 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCN(c4ccc(F)cc4)CC3)cc2c1.

What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is RXFANQFCUACSMD-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H30FN7O/c1-2-21-8-13-27-23(18-21)19-26(30(39)32-27)28(29-33-34-35-38(29)20-22-6-4-3-5-7-22)37-16-14-36(15-17-37)25-11-9-24(31)10-12-25/h3-13,18-19,28H,2,14-17,20H2,1H3,(H,32,39)/t28-/m0/s1.

What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 523.62 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).