2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C18H16BrN5O — CID 7490439

IUPAC2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16BrN5O/c19-16-7-5-14(6-8-16)18-20-22-24(21-18)12-17(25)23-10-9-13-3-1-2-4-15(13)11-23/h1-8H,9-12H2
InChIKeyUDAAICIJTFXBNE-UHFFFAOYSA-N
MW398.26 g/mol
LogP2.69
Rot. Bonds3

About 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 7490439) has the molecular formula C18H16BrN5O and a molecular weight of 398.26 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID7490439
Molecular FormulaC18H16BrN5O
Molecular Weight398.26 g/mol
Exact Mass397.05
IUPAC Name2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCc2ccccc2C1
InChIInChI=1S/C18H16BrN5O/c19-16-7-5-14(6-8-16)18-20-22-24(21-18)12-17(25)23-10-9-13-3-1-2-4-15(13)11-23/h1-8H,9-12H2
InChIKeyUDAAICIJTFXBNE-UHFFFAOYSA-N
XLogP2.69
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7589240
N-[4-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]phenyl]-4-fluorobenzamide
CID 1440082
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419858
methyl 2-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]tetrazol-5-yl]acetate
CID 51103418
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4022506
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 46806674
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 30822735
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 9262794
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-piperidin-1-ylethanone
CID 744261
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
4-bromo-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylbenzenesulfonamide
CID 45372098
5-(4-bromophenyl)-2-(2-bromoprop-2-enyl)tetrazole
CID 52727894

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 7490439) is 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCc2ccccc2C1.
What is the InChIKey of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UDAAICIJTFXBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O/c19-16-7-5-14(6-8-16)18-20-22-24(21-18)12-17(25)23-10-9-13-3-1-2-4-15(13)11-23/h1-8H,9-12H2.
What are the key properties of 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 398.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)tetrazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 7490439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).