3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one

C29H28FN7O2 — CID 3183342

About 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3183342) has the molecular formula C29H28FN7O2 and a molecular weight of 525.59 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3183342
• Molecular Formula: C29H28FN7O2
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H28FN7O2/c1-39-24-12-9-21-17-25(29(38)31-26(21)18-24)27(36-15-13-35(14-16-36)23-5-3-2-4-6-23)28-32-33-34-37(28)19-20-7-10-22(30)11-8-20/h2-12,17-18,27H,13-16,19H2,1H3,(H,31,38)
• InChIKey: YMIZWLGYLZIHPL-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 3183342) is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is YMIZWLGYLZIHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O2/c1-39-24-12-9-21-17-25(29(38)31-26(21)18-24)27(36-15-13-35(14-16-36)23-5-3-2-4-6-23)28-32-33-34-37(28)19-20-7-10-22(30)11-8-20/h2-12,17-18,27H,13-16,19H2,1H3,(H,31,38).

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

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 525.59 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3183342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).