1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone

C18H17N5O2 — CID 2473402

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESO=C(COc1ccc(-n2cnnn2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H17N5O2/c24-18(22-10-9-14-3-1-2-4-15(14)11-22)12-25-17-7-5-16(6-8-17)23-13-19-20-21-23/h1-8,13H,9-12H2
InChIKeyFWHKYCIQQYYULR-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.63
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 2473402) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID2473402
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
SMILESO=C(COc1ccc(-n2cnnn2)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H17N5O2/c24-18(22-10-9-14-3-1-2-4-15(14)11-22)12-25-17-7-5-16(6-8-17)23-13-19-20-21-23/h1-8,13H,9-12H2
InChIKeyFWHKYCIQQYYULR-UHFFFAOYSA-N
XLogP1.63
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 134698119
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 42534769
1-(1-ethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 70718286
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-N-ethylbenzenesulfonamide
CID 92649184
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 16652491
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 46810970
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-phenylbenzenesulfonamide
CID 25250347
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 34178153
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[4-(tetrazol-1-yl)phenoxy]acetamide
CID 99981768
2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112977567

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone (CID 2473402) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone is O=C(COc1ccc(-n2cnnn2)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is FWHKYCIQQYYULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c24-18(22-10-9-14-3-1-2-4-15(14)11-22)12-25-17-7-5-16(6-8-17)23-13-19-20-21-23/h1-8,13H,9-12H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 335.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 2473402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).