2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C24H22ClF2N5 — CID 171668025

IUPAC2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Fc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H21F2N5.ClH/c25-21-9-5-17(6-10-21)15-31-24(27-28-29-31)23(19-7-11-22(26)12-8-19)30-14-13-18-3-1-2-4-20(18)16-30;/h1-12,23H,13-16H2;1H
InChIKeyYKBRDGUKAPWUIU-UHFFFAOYSA-N
MW453.92 g/mol
LogP4.57
Rot. Bonds5

About 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 171668025) has the molecular formula C24H22ClF2N5 and a molecular weight of 453.92 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID171668025
Molecular FormulaC24H22ClF2N5
Molecular Weight453.92 g/mol
Exact Mass453.15
IUPAC Name2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Fc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H21F2N5.ClH/c25-21-9-5-17(6-10-21)15-31-24(27-28-29-31)23(19-7-11-22(26)12-8-19)30-14-13-18-3-1-2-4-20(18)16-30;/h1-12,23H,13-16H2;1H
InChIKeyYKBRDGUKAPWUIU-UHFFFAOYSA-N
XLogP4.57
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.92
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride with MolForge

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Related Compounds

2-[(S)-(4-fluorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7382969
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 3201669
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158280
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine;hydrochloride
CID 171668014
1-ethyl-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]piperazine;hydrochloride
CID 171669823
1-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 3201583
1-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-phenylmethyl]-4-methylpiperidine
CID 1433407
2-[(R)-(4-chlorophenyl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
CID 7383007
1-[(4-fluorophenyl)methyl]-5-[(R)-pyrrolidin-1-yl-[4-(trifluoromethyl)phenyl]methyl]tetrazole
CID 1435418
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3229154
1-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperidine-4-carboxamide
CID 3209845

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 171668025) is 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.Fc1ccc(Cn2nnnc2C(c2ccc(F)cc2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is YKBRDGUKAPWUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N5.ClH/c25-21-9-5-17(6-10-21)15-31-24(27-28-29-31)23(19-7-11-22(26)12-8-19)30-14-13-18-3-1-2-4-20(18)16-30;/h1-12,23H,13-16H2;1H.
What are the key properties of 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 453.92 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 171668025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).