[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H19ClN2O3 — CID 162847069

IUPAC[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H19ClN2O3/c1-13(25)20-18(19(23-27-20)15-6-8-17(22)9-7-15)21(26)24-11-10-14-4-2-3-5-16(14)12-24/h2-9,13,25H,10-12H2,1H3
InChIKeyPDANKNOOEWCRBR-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.25
Rot. Bonds3

About [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 162847069) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID162847069
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC(O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H19ClN2O3/c1-13(25)20-18(19(23-27-20)15-6-8-17(22)9-7-15)21(26)24-11-10-14-4-2-3-5-16(14)12-24/h2-9,13,25H,10-12H2,1H3
InChIKeyPDANKNOOEWCRBR-UHFFFAOYSA-N
XLogP4.25
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 124877442
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 162793272
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-(4-methoxyphenyl)-1,2-oxazol-4-yl]methanone
CID 124875106
(4-benzylpiperidin-1-yl)-[3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1,2-oxazol-4-yl]methanone
CID 100632464
[5-[(1S)-1-hydroxyethyl]-3-phenyl-1,2-oxazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 100632764
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-[(1S)-1-hydroxyethyl]-3-pyridin-3-yl-1,2-oxazol-4-yl]methanone
CID 124876643
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1118272
3-(4-chlorophenyl)-N-cyclopentyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 162800200
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152
3-(4-chlorophenyl)-N-cyclohexyl-5-(1-hydroxyethyl)-1,2-oxazole-4-carboxamide
CID 163091019
5-(1-hydroxyethyl)-3-phenyl-1,2-oxazole-4-carboxylic acid
CID 162957038
3-(4-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-N-[(1R)-1-phenylethyl]-1,2-oxazole-4-carboxamide
CID 124875243

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 162847069) is [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC(O)c1onc(-c2ccc(Cl)cc2)c1C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is PDANKNOOEWCRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13(25)20-18(19(23-27-20)15-6-8-17(22)9-7-15)21(26)24-11-10-14-4-2-3-5-16(14)12-24/h2-9,13,25H,10-12H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 382.85 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-(1-hydroxyethyl)-1,2-oxazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 162847069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).