1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide

C17H12N6O2 — CID 155946239

IUPAC1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12N6O2/c24-16-13-4-2-1-3-11(13)9-14(19-16)17(25)18-12-7-5-10(6-8-12)15-20-22-23-21-15/h1-9H,(H,18,25)(H,19,24)(H,20,21,22,23)
InChIKeyBVRMERYQOTZUSV-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.96
Rot. Bonds3

About 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide

1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide (PubChem CID 155946239) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide
PubChem CID155946239
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C17H12N6O2/c24-16-13-4-2-1-3-11(13)9-14(19-16)17(25)18-12-7-5-10(6-8-12)15-20-22-23-21-15/h1-9H,(H,18,25)(H,19,24)(H,20,21,22,23)
InChIKeyBVRMERYQOTZUSV-UHFFFAOYSA-N
XLogP1.96
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
N-(4-phenylphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 25487596
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
4-bromo-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720188
3-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]benzo[g][1]benzofuran-2-carboxamide
CID 166195270
N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
N-[4-(benzimidazol-1-yl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 78803456
1-oxo-N-(2-phenylphenyl)-2H-isoquinoline-3-carboxamide
CID 78802824
N-[4-(2H-tetrazol-5-yl)phenyl]furan-2-carboxamide
CID 3606271
2,6-dimethoxy-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720193
2,5-dihydroxy-3-[[4-(2H-tetrazol-5-yl)phenyl]carbamoyl]benzoic acid
CID 156760686
2-methyl-5-phenyl-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-oxazole-4-carboxamide
CID 75506099

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide?
The IUPAC name of 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide (CID 155946239) is 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide?
The canonical SMILES for 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(-c2nn[nH]n2)cc1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide?
The InChIKey is BVRMERYQOTZUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c24-16-13-4-2-1-3-11(13)9-14(19-16)17(25)18-12-7-5-10(6-8-12)15-20-22-23-21-15/h1-9H,(H,18,25)(H,19,24)(H,20,21,22,23).
What are the key properties of 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide?
1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide has a molecular weight of 332.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-[4-(2H-tetrazol-5-yl)phenyl]-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 155946239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).