N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide

C23H20FN3O3 — CID 25461135

IUPACN-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(COc2cccc3cnccc23)on1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-20(15-6-8-17(24)9-7-15)26-23(28)21-12-18(30-27-21)14-29-22-5-3-4-16-13-25-11-10-19(16)22/h3-13,20H,2,14H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyLBMPUDNDAFQVAD-HXUWFJFHSA-N
MW405.43 g/mol
LogP4.82
Rot. Bonds7

About N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide

N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25461135) has the molecular formula C23H20FN3O3 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID25461135
Molecular FormulaC23H20FN3O3
Molecular Weight405.43 g/mol
Exact Mass405.15
IUPAC NameN-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(COc2cccc3cnccc23)on1)c1ccc(F)cc1
InChIInChI=1S/C23H20FN3O3/c1-2-20(15-6-8-17(24)9-7-15)26-23(28)21-12-18(30-27-21)14-29-22-5-3-4-16-13-25-11-10-19(16)22/h3-13,20H,2,14H2,1H3,(H,26,28)/t20-/m1/s1
InChIKeyLBMPUDNDAFQVAD-HXUWFJFHSA-N
XLogP4.82
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(isoquinolin-5-yloxymethyl)-N-(1-phenyl-2-pyrazol-1-ylethyl)-1,2-oxazole-3-carboxamide
CID 45202132
ethyl (3S)-3-[[5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carbonyl]amino]-5-methylhexanoate
CID 28989461
5-(isoquinolin-5-yloxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 56714182
N-(1-pyridin-4-ylpropyl)-5-(quinolin-6-yloxymethyl)-1,2-oxazole-3-carboxamide
CID 45252047
N-[(2S)-butan-2-yl]-2-(isoquinolin-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 26405987
5-(isoquinolin-5-yloxymethyl)-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-3-carboxamide
CID 28731346
5-[(2,6-difluorophenoxy)methyl]-N-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 42465328
5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 42098954
methyl 3-(isoquinolin-5-yloxymethyl)benzoate
CID 86198965
N-cyclopropyl-5-(isoquinolin-5-yloxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 25486572
N-[(1R)-1-phenylpropyl]-1,6-naphthyridine-2-carboxamide
CID 16731063
5-[(2,3-difluorophenoxy)methyl]-1,2-oxazole-3-carbohydrazide
CID 55214004

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide (CID 25461135) is N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide is CC[C@@H](NC(=O)c1cc(COc2cccc3cnccc23)on1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is LBMPUDNDAFQVAD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20FN3O3/c1-2-20(15-6-8-17(24)9-7-15)26-23(28)21-12-18(30-27-21)14-29-22-5-3-4-16-13-25-11-10-19(16)22/h3-13,20H,2,14H2,1H3,(H,26,28)/t20-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide?
N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)propyl]-5-(isoquinolin-5-yloxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25461135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).