3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C28H34FN7O3 — CID 1160712

About 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160712) has the molecular formula C28H34FN7O3 and a molecular weight of 535.62 g/mol. Its IUPAC name is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1160712
• Molecular Formula: C28H34FN7O3
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.27
• IUPAC Name: 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1
• InChI: InChI=1S/C28H34FN7O3/c1-6-28(2,3)36-26(31-32-33-36)25(35-13-11-34(12-14-35)22-10-8-7-9-20(22)29)19-15-18-16-23(38-4)24(39-5)17-21(18)30-27(19)37/h7-10,15-17,25H,6,11-14H2,1-5H3,(H,30,37)/t25-/m0/s1
• InChIKey: UOIGWBCERNVUJP-VWLOTQADSA-N
• XLogP: 3.73
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160712) is 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N1CCN(c2ccccc2F)CC1.

What is the InChIKey of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is UOIGWBCERNVUJP-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34FN7O3/c1-6-28(2,3)36-26(31-32-33-36)25(35-13-11-34(12-14-35)22-10-8-7-9-20(22)29)19-15-18-16-23(38-4)24(39-5)17-21(18)30-27(19)37/h7-10,15-17,25H,6,11-14H2,1-5H3,(H,30,37)/t25-/m0/s1.

What are the key properties of 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 535.62 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).