[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H14ClN5O — CID 42534769

IUPAC[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-n2cnnn2)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H14ClN5O/c18-16-6-5-14(23-11-19-20-21-23)9-15(16)17(24)22-8-7-12-3-1-2-4-13(12)10-22/h1-6,9,11H,7-8,10H2
InChIKeyASYDINDUDRDMDZ-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.51
Rot. Bonds2

About [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 42534769) has the molecular formula C17H14ClN5O and a molecular weight of 339.79 g/mol. Its IUPAC name is [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID42534769
Molecular FormulaC17H14ClN5O
Molecular Weight339.79 g/mol
Exact Mass339.09
IUPAC Name[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cc(-n2cnnn2)ccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H14ClN5O/c18-16-6-5-14(23-11-19-20-21-23)9-15(16)17(24)22-8-7-12-3-1-2-4-13(12)10-22/h1-6,9,11H,7-8,10H2
InChIKeyASYDINDUDRDMDZ-UHFFFAOYSA-N
XLogP2.51
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chloro-5-sulfanylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 107020838
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(tetrazol-1-yl)phenyl]prop-2-en-1-one
CID 16652491
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2473402
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[3-(tetrazol-1-yl)phenyl]methanone
CID 90621035
(2-chloro-5-sulfanylphenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 107030694
(5-chloro-2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 17067286
(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399391
(3-chloro-6-hydrazinyl-2-pyridinyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 62248839
[2-chloro-4-(tetrazol-1-yl)phenyl]-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589606
[1-(3,4-dichlorophenyl)-3-thiophen-2-ylpyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 5139983
2-chloro-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzenesulfonamide
CID 2355911

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 42534769) is [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cc(-n2cnnn2)ccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ASYDINDUDRDMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O/c18-16-6-5-14(23-11-19-20-21-23)9-15(16)17(24)22-8-7-12-3-1-2-4-13(12)10-22/h1-6,9,11H,7-8,10H2.
What are the key properties of [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 339.79 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(tetrazol-1-yl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 42534769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).