3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one

C29H28FN7O — CID 3182844

About 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3182844) has the molecular formula C29H28FN7O and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3182844
• Molecular Formula: C29H28FN7O
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.23
• IUPAC Name: 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12
• InChI: InChI=1S/C29H28FN7O/c1-20-6-5-7-22-18-25(29(38)31-26(20)22)27(36-16-14-35(15-17-36)24-8-3-2-4-9-24)28-32-33-34-37(28)19-21-10-12-23(30)13-11-21/h2-13,18,27H,14-17,19H2,1H3,(H,31,38)
• InChIKey: MWBNOKFQLNQHPA-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 3182844) is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c12.

What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is MWBNOKFQLNQHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O/c1-20-6-5-7-22-18-25(29(38)31-26(20)22)27(36-16-14-35(15-17-36)24-8-3-2-4-9-24)28-32-33-34-37(28)19-21-10-12-23(30)13-11-21/h2-13,18,27H,14-17,19H2,1H3,(H,31,38).

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

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 509.59 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).