4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one

C18H16N3O3+ — CID 53290296

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=C(c1c(=O)o[nH][n+]1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H15N3O3/c22-17(20-11-10-13-6-4-5-7-14(13)12-20)16-18(23)24-19-21(16)15-8-2-1-3-9-15/h1-9H,10-12H2/p+1
InChIKeyKREAMXSKQFHZRM-UHFFFAOYSA-O
MW322.34 g/mol
LogP1.44
Rot. Bonds2

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 53290296) has the molecular formula C18H16N3O3+ and a molecular weight of 322.34 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID53290296
Molecular FormulaC18H16N3O3+
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESO=C(c1c(=O)o[nH][n+]1-c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C18H15N3O3/c22-17(20-11-10-13-6-4-5-7-14(13)12-20)16-18(23)24-19-21(16)15-8-2-1-3-9-15/h1-9H,10-12H2/p+1
InChIKeyKREAMXSKQFHZRM-UHFFFAOYSA-O
XLogP1.44
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 53290567
1-(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carbonyl)piperidine-4-carboxamide
CID 53290314
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136832021
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,2-oxazole-3-carboxylic acid
CID 117218050
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
3,4-dihydro-1H-isoquinolin-2-yl-(2-fluorophenyl)methanone
CID 669198
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388
3,4-dihydro-1H-isoquinolin-2-yl(1,3-oxazol-5-yl)methanone
CID 96587626
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
3,4-dihydro-1H-isoquinolin-2-yl-(3-methylfuran-2-yl)methanone
CID 18108226

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 53290296) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one is O=C(c1c(=O)o[nH][n+]1-c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is KREAMXSKQFHZRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O3/c22-17(20-11-10-13-6-4-5-7-14(13)12-20)16-18(23)24-19-21(16)15-8-2-1-3-9-15/h1-9H,10-12H2/p+1.
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 322.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53290296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).