(4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole

C18H18N2O — CID 91349077

IUPAC(4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc([C@@H]2COC([C@@H]3Cc4ccccc4CN3)=N2)cc1
InChIInChI=1S/C18H18N2O/c1-2-6-13(7-3-1)17-12-21-18(20-17)16-10-14-8-4-5-9-15(14)11-19-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1
InChIKeyTYCUHDQWJYBKIF-IRXDYDNUSA-N
MW278.36 g/mol
LogP2.87
Rot. Bonds2

About (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole

(4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 91349077) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole
PubChem CID91349077
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole
SMILESc1ccc([C@@H]2COC([C@@H]3Cc4ccccc4CN3)=N2)cc1
InChIInChI=1S/C18H18N2O/c1-2-6-13(7-3-1)17-12-21-18(20-17)16-10-14-8-4-5-9-15(14)11-19-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1
InChIKeyTYCUHDQWJYBKIF-IRXDYDNUSA-N
XLogP2.87
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole (CID 91349077) is (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole is c1ccc([C@@H]2COC([C@@H]3Cc4ccccc4CN3)=N2)cc1.
What is the InChIKey of (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is TYCUHDQWJYBKIF-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-6-13(7-3-1)17-12-21-18(20-17)16-10-14-8-4-5-9-15(14)11-19-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1.
What are the key properties of (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole?
(4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 278.36 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-phenyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 91349077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).