3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

C20H16ClFN2O4 — CID 162634379

IUPAC3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CCc4c(Cl)cccc4C3)c2C(=O)O)ccc1F
InChIInChI=1S/C20H16ClFN2O4/c1-27-16-9-11(5-6-15(16)22)18-17(20(25)26)19(23-28-18)24-8-7-13-12(10-24)3-2-4-14(13)21/h2-6,9H,7-8,10H2,1H3,(H,25,26)
InChIKeyQBLOSLOUDHKOMG-UHFFFAOYSA-N
MW402.81 g/mol
LogP4.40
Rot. Bonds4

About 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid

3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 162634379) has the molecular formula C20H16ClFN2O4 and a molecular weight of 402.81 g/mol. Its IUPAC name is 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
PubChem CID162634379
Molecular FormulaC20H16ClFN2O4
Molecular Weight402.81 g/mol
Exact Mass402.08
IUPAC Name3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
SMILESCOc1cc(-c2onc(N3CCc4c(Cl)cccc4C3)c2C(=O)O)ccc1F
InChIInChI=1S/C20H16ClFN2O4/c1-27-16-9-11(5-6-15(16)22)18-17(20(25)26)19(23-28-18)24-8-7-13-12(10-24)3-2-4-14(13)21/h2-6,9H,7-8,10H2,1H3,(H,25,26)
InChIKeyQBLOSLOUDHKOMG-UHFFFAOYSA-N
XLogP4.40
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3aS,5S,6R,7aR)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 135095916
5-(4-fluoro-3-methoxyphenyl)-3-(4-methylpiperidin-1-yl)-1,2-oxazole-4-carboxylic acid
CID 135106143
5-(4-fluoro-3-methoxyphenyl)-3-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135091351
5-(4-fluoro-3-methoxyphenyl)-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-1,2-oxazole-4-carboxylic acid
CID 137337650
5-(4-fluoro-3-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 135103154
5-(4-fluoro-3-methoxyphenyl)-3-(5-methyl-6-oxo-2,5,7-triazaspiro[3.4]octan-2-yl)-1,2-oxazole-4-carboxylic acid
CID 164693593
5-(4-fluoro-3-methoxyphenyl)-3-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,2-oxazole-4-carboxylic acid
CID 135115467
5-(4-fluoro-3-methoxyphenyl)-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 137338812
5-(4-methoxyphenyl)-3-(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,2-oxazole-4-carboxylic acid
CID 163305439
5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazole-4-carboxylic acid
CID 139598398
3-[(4-aminocyclohexyl)amino]-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 137335645
5-(4-fluoro-3-methoxyphenyl)-3-[[(2R,4S)-2-methylpiperidin-4-yl]amino]-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 154916444

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid (CID 162634379) is 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is COc1cc(-c2onc(N3CCc4c(Cl)cccc4C3)c2C(=O)O)ccc1F.
What is the InChIKey of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is QBLOSLOUDHKOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4/c1-27-16-9-11(5-6-15(16)22)18-17(20(25)26)19(23-28-18)24-8-7-13-12(10-24)3-2-4-14(13)21/h2-6,9H,7-8,10H2,1H3,(H,25,26).
What are the key properties of 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid?
3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 402.81 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 162634379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).