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

C26H26FN5O2 — CID 3201669

IUPAC2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c(C(c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C26H26FN5O2/c1-33-22-11-12-24(34-2)23(15-22)25(31-14-13-19-5-3-4-6-20(19)17-31)26-28-29-30-32(26)16-18-7-9-21(27)10-8-18/h3-12,15,25H,13-14,16-17H2,1-2H3
InChIKeyXYYVPUYENVMAAX-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.03
Rot. Bonds7

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

2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 3201669) has the molecular formula C26H26FN5O2 and a molecular weight of 459.53 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID3201669
Molecular FormulaC26H26FN5O2
Molecular Weight459.53 g/mol
Exact Mass459.21
IUPAC Name2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OC)c(C(c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc3C2)c1
InChIInChI=1S/C26H26FN5O2/c1-33-22-11-12-24(34-2)23(15-22)25(31-14-13-19-5-3-4-6-20(19)17-31)26-28-29-30-32(26)16-18-7-9-21(27)10-8-18/h3-12,15,25H,13-14,16-17H2,1-2H3
InChIKeyXYYVPUYENVMAAX-UHFFFAOYSA-N
XLogP4.03
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[(S)-(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-methylpiperazine
CID 7383122
2-[(4-fluorophenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 171668025
2-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433685
1-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-methylpiperazine
CID 1446661
2-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyridin-2-ylmethyl]-3,4-dihydro-1H-isoquinoline
CID 3229154
2-[(R)-(1-cyclopentyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1433754
1-[(R)-(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-phenylpiperazine
CID 1446396
7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183577
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-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(2-methoxyphenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 1446669
1-[(1-benzyltetrazol-5-yl)-(2,5-dimethoxyphenyl)methyl]-4-prop-2-enylpiperazine;hydrochloride
CID 171668407
1-[(2,4-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-4-prop-2-enylpiperazine
CID 3209880

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline (CID 3201669) is 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is COc1ccc(OC)c(C(c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XYYVPUYENVMAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2/c1-33-22-11-12-24(34-2)23(15-22)25(31-14-13-19-5-3-4-6-20(19)17-31)26-28-29-30-32(26)16-18-7-9-21(27)10-8-18/h3-12,15,25H,13-14,16-17H2,1-2H3.
What are the key properties of 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline?
2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 459.53 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 3201669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).