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

C30H29F2N7O — CID 3182743

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

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3182743) has the molecular formula C30H29F2N7O and a molecular weight of 541.61 g/mol. Its IUPAC name is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3182743
• Molecular Formula: C30H29F2N7O
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C30H29F2N7O/c1-19-3-6-22-17-26(30(40)33-27(22)20(19)2)28(29-34-35-36-39(29)18-21-4-7-23(31)8-5-21)38-15-13-37(14-16-38)25-11-9-24(32)10-12-25/h3-12,17,28H,13-16,18H2,1-2H3,(H,33,40)
• InChIKey: YSNWGNMAQKPMPG-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.37
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-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3182743) is 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C.

What is the InChIKey of 3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is YSNWGNMAQKPMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O/c1-19-3-6-22-17-26(30(40)33-27(22)20(19)2)28(29-34-35-36-39(29)18-21-4-7-23(31)8-5-21)38-15-13-37(14-16-38)25-11-9-24(32)10-12-25/h3-12,17,28H,13-16,18H2,1-2H3,(H,33,40).

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

3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 541.61 g/mol, XLogP of 4.37, 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-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3182743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).