3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C26H30FN7O — CID 3182735

About 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3182735) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3182735
• Molecular Formula: C26H30FN7O
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.25
• IUPAC Name: 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: CCN1CCN(C(c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1
• InChI: InChI=1S/C26H30FN7O/c1-4-32-11-13-33(14-12-32)24(22-15-20-8-5-17(2)18(3)23(20)28-26(22)35)25-29-30-31-34(25)16-19-6-9-21(27)10-7-19/h5-10,15,24H,4,11-14,16H2,1-3H3,(H,28,35)
• InChIKey: SNKZIEBJWPZSNA-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	3.05
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]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3182735) is 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is CCN1CCN(C(c2cc3ccc(C)c(C)c3[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]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is SNKZIEBJWPZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-4-32-11-13-33(14-12-32)24(22-15-20-8-5-17(2)18(3)23(20)28-26(22)35)25-29-30-31-34(25)16-19-6-9-21(27)10-7-19/h5-10,15,24H,4,11-14,16H2,1-3H3,(H,28,35).

What are the key properties of 3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 475.57 g/mol, XLogP of 3.05, 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]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3182735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).