2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H16N2O4 — CID 122143499

IUPAC2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C20H16N2O4/c23-19(18-11-16(21-26-18)13-6-2-1-3-7-13)22-12-15-9-5-4-8-14(15)10-17(22)20(24)25/h1-9,11,17H,10,12H2,(H,24,25)
InChIKeyAILBOZABANPSRQ-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.99
Rot. Bonds3

About 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 122143499) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID122143499
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)c1cc(-c2ccccc2)no1
InChIInChI=1S/C20H16N2O4/c23-19(18-11-16(21-26-18)13-6-2-1-3-7-13)22-12-15-9-5-4-8-14(15)10-17(22)20(24)25/h1-9,11,17H,10,12H2,(H,24,25)
InChIKeyAILBOZABANPSRQ-UHFFFAOYSA-N
XLogP2.99
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176237
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120976569
(3R)-2-(5-bromofuran-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125149781
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196076
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3-phenyl-1,2-oxazol-5-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 51081134
(3S)-2-(5-phenyl-4-pyrimidin-2-yl-1,3-thiazole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 170716000
(3S)-2-(3-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 30057606

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 122143499) is 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)c1cc(-c2ccccc2)no1.
What is the InChIKey of 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AILBOZABANPSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-19(18-11-16(21-26-18)13-6-2-1-3-7-13)22-12-15-9-5-4-8-14(15)10-17(22)20(24)25/h1-9,11,17H,10,12H2,(H,24,25).
What are the key properties of 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 122143499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).