4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline

C29H28FN7 — CID 53300955

IUPAC4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccnc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H28FN7/c1-20-8-7-9-21(2)27(20)37-29(32-33-34-37)28(23-14-15-31-25-12-5-3-10-22(23)25)36-18-16-35(17-19-36)26-13-6-4-11-24(26)30/h3-15,28H,16-19H2,1-2H3
InChIKeyABOQDSDNFGILMA-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.88
Rot. Bonds5

About 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline

4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline (PubChem CID 53300955) has the molecular formula C29H28FN7 and a molecular weight of 493.59 g/mol. Its IUPAC name is 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline
PubChem CID53300955
Molecular FormulaC29H28FN7
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC Name4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccnc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C29H28FN7/c1-20-8-7-9-21(2)27(20)37-29(32-33-34-37)28(23-14-15-31-25-12-5-3-10-22(23)25)36-18-16-35(17-19-36)26-13-6-4-11-24(26)30/h3-15,28H,16-19H2,1-2H3
InChIKeyABOQDSDNFGILMA-UHFFFAOYSA-N
XLogP4.88
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline?
The IUPAC name of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline (CID 53300955) is 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline is Cc1cccc(C)c1-n1nnnc1C(c1ccnc2ccccc12)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline?
The InChIKey is ABOQDSDNFGILMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7/c1-20-8-7-9-21(2)27(20)37-29(32-33-34-37)28(23-14-15-31-25-12-5-3-10-22(23)25)36-18-16-35(17-19-36)26-13-6-4-11-24(26)30/h3-15,28H,16-19H2,1-2H3.
What are the key properties of 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline?
4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline has a molecular weight of 493.59 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 53300955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).