(2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C21H23FN6O3 — CID 30857885

IUPAC(2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C21H23FN6O3/c1-30-18-5-3-4-17(20(18)31-2)21(29)27-12-10-26(11-13-27)14-19-23-24-25-28(19)16-8-6-15(22)7-9-16/h3-9H,10-14H2,1-2H3
InChIKeyQFLCNKKYWFZLAE-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.78
Rot. Bonds6

About (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30857885) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30857885
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name(2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c1OC
InChIInChI=1S/C21H23FN6O3/c1-30-18-5-3-4-17(20(18)31-2)21(29)27-12-10-26(11-13-27)14-19-23-24-25-28(19)16-8-6-15(22)7-9-16/h3-9H,10-14H2,1-2H3
InChIKeyQFLCNKKYWFZLAE-UHFFFAOYSA-N
XLogP1.78
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30857885) is (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is COc1cccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)c1OC.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is QFLCNKKYWFZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-30-18-5-3-4-17(20(18)31-2)21(29)27-12-10-26(11-13-27)14-19-23-24-25-28(19)16-8-6-15(22)7-9-16/h3-9H,10-14H2,1-2H3.
What are the key properties of (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 426.45 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxyphenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30857885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).