(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C19H19FN2O3 — CID 11559216

IUPAC(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1ccc(N2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C19H19FN2O3/c20-17-9-15(22-11-16(12-23)25-19(22)24)5-6-18(17)21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9,16,23H,7-8,10-12H2/t16-/m1/s1
InChIKeyBXMKSZVDXBGZCC-MRXNPFEDSA-N
MW342.37 g/mol
LogP2.71
Rot. Bonds3

About (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 11559216) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID11559216
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC Name(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1ccc(N2CCc3ccccc3C2)c(F)c1
InChIInChI=1S/C19H19FN2O3/c20-17-9-15(22-11-16(12-23)25-19(22)24)5-6-18(17)21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9,16,23H,7-8,10-12H2/t16-/m1/s1
InChIKeyBXMKSZVDXBGZCC-MRXNPFEDSA-N
XLogP2.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 11559216) is (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CO)CN1c1ccc(N2CCc3ccccc3C2)c(F)c1.
What is the InChIKey of (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is BXMKSZVDXBGZCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19FN2O3/c20-17-9-15(22-11-16(12-23)25-19(22)24)5-6-18(17)21-8-7-13-3-1-2-4-14(13)10-21/h1-6,9,16,23H,7-8,10-12H2/t16-/m1/s1.
What are the key properties of (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 342.37 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 11559216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).