(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole

C16H18N2O — CID 71474923

IUPAC(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2nccc3ccccc23)=N1
InChIInChI=1S/C16H18N2O/c1-16(2,3)13-10-19-15(18-13)14-12-7-5-4-6-11(12)8-9-17-14/h4-9,13H,10H2,1-3H3/t13-/m1/s1
InChIKeyYFSNGZCIVOUXHS-CYBMUJFWSA-N
MW254.33 g/mol
LogP3.43
Rot. Bonds1

About (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole

(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole (PubChem CID 71474923) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
PubChem CID71474923
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)(C)[C@H]1COC(c2nccc3ccccc23)=N1
InChIInChI=1S/C16H18N2O/c1-16(2,3)13-10-19-15(18-13)14-12-7-5-4-6-11(12)8-9-17-14/h4-9,13H,10H2,1-3H3/t13-/m1/s1
InChIKeyYFSNGZCIVOUXHS-CYBMUJFWSA-N
XLogP3.43
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole (CID 71474923) is (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole is CC(C)(C)[C@H]1COC(c2nccc3ccccc23)=N1.
What is the InChIKey of (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is YFSNGZCIVOUXHS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O/c1-16(2,3)13-10-19-15(18-13)14-12-7-5-4-6-11(12)8-9-17-14/h4-9,13H,10H2,1-3H3/t13-/m1/s1.
What are the key properties of (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole?
(4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 254.33 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-tert-butyl-2-isoquinolin-1-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 71474923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).