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

C25H28FN7O — CID 3182488

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

3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182488) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3182488
• Molecular Formula: C25H28FN7O
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.23
• IUPAC Name: 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCN1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H28FN7O/c1-3-31-10-12-32(13-11-31)23(21-15-19-14-17(2)4-9-22(19)27-25(21)34)24-28-29-30-33(24)16-18-5-7-20(26)8-6-18/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,34)
• InChIKey: GSVQYOJQURLVLV-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3182488) is 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is CCN1CCN(C(c2cc3cc(C)ccc3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1.

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

The InChIKey is GSVQYOJQURLVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c1-3-31-10-12-32(13-11-31)23(21-15-19-14-17(2)4-9-22(19)27-25(21)34)24-28-29-30-33(24)16-18-5-7-20(26)8-6-18/h4-9,14-15,23H,3,10-13,16H2,1-2H3,(H,27,34).

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

3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 461.55 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).