4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium

C16H21FN5O+ — CID 7140490

IUPAC4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESCOCCn1nnnc1C[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN5O/c1-23-11-10-22-16(18-19-20-22)12-21-8-6-14(7-9-21)13-2-4-15(17)5-3-13/h2-6H,7-12H2,1H3/p+1
InChIKeyCPVIGUNLWBLNBX-UHFFFAOYSA-O
MW318.38 g/mol
LogP0.33
Rot. Bonds6

About 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium

4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 7140490) has the molecular formula C16H21FN5O+ and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID7140490
Molecular FormulaC16H21FN5O+
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium
SMILESCOCCn1nnnc1C[NH+]1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H20FN5O/c1-23-11-10-22-16(18-19-20-22)12-21-8-6-14(7-9-21)13-2-4-15(17)5-3-13/h2-6H,7-12H2,1H3/p+1
InChIKeyCPVIGUNLWBLNBX-UHFFFAOYSA-O
XLogP0.33
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium (CID 7140490) is 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium is COCCn1nnnc1C[NH+]1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is CPVIGUNLWBLNBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20FN5O/c1-23-11-10-22-16(18-19-20-22)12-21-8-6-14(7-9-21)13-2-4-15(17)5-3-13/h2-6H,7-12H2,1H3/p+1.
What are the key properties of 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium?
4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 318.38 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 7140490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).