2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

C23H27FN5+ — CID 7382959

IUPAC2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESFc1ccc([C@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H26FN5/c24-20-12-10-18(11-13-20)22(28-15-14-17-6-4-5-7-19(17)16-28)23-25-26-27-29(23)21-8-2-1-3-9-21/h4-7,10-13,21-22H,1-3,8-9,14-16H2/p+1/t22-/m1/s1
InChIKeyCWZVBGKISLFJKT-JOCHJYFZSA-O
MW392.50 g/mol
LogP3.05
Rot. Bonds4

About 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium

2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 7382959) has the molecular formula C23H27FN5+ and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID7382959
Molecular FormulaC23H27FN5+
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESFc1ccc([C@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H26FN5/c24-20-12-10-18(11-13-20)22(28-15-14-17-6-4-5-7-19(17)16-28)23-25-26-27-29(23)21-8-2-1-3-9-21/h4-7,10-13,21-22H,1-3,8-9,14-16H2/p+1/t22-/m1/s1
InChIKeyCWZVBGKISLFJKT-JOCHJYFZSA-O
XLogP3.05
TPSA48.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6985814
1-cyclohexyl-5-[(R)-(4-fluorophenyl)-pyrrolidin-1-ium-1-ylmethyl]tetrazole
CID 7125336
1-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidin-1-ium
CID 7242468
2-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382981
1-cyclopentyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 7383860
1-[(S)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382838
1-[(R)-(1-cyclohexyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382839
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperazine-1,4-diium
CID 7383044
1-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]-4-methylpiperidin-1-ium
CID 7382841
4-[(R)-(4-chlorophenyl)-(1-cyclohexyltetrazol-5-yl)methyl]morpholin-4-ium
CID 7140869
1-benzyl-4-[(R)-(1-cyclopentyltetrazol-5-yl)-phenylmethyl]piperazine-1,4-diium
CID 7383831
1-[(1-cyclopentyltetrazol-5-yl)-(4-fluorophenyl)methyl]piperidine
CID 3173834

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 7382959) is 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is Fc1ccc([C@H](c2nnnn2C2CCCCC2)[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is CWZVBGKISLFJKT-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H26FN5/c24-20-12-10-18(11-13-20)22(28-15-14-17-6-4-5-7-19(17)16-28)23-25-26-27-29(23)21-8-2-1-3-9-21/h4-7,10-13,21-22H,1-3,8-9,14-16H2/p+1/t22-/m1/s1.
What are the key properties of 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium?
2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 392.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(1-cyclohexyltetrazol-5-yl)-(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 7382959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).