3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C22H19FN4O3 — CID 133325225

IUPAC3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cccc2c1CCN(c1nccc(Oc3ccc(F)cc3)n1)C2
InChIInChI=1S/C22H19FN4O3/c23-16-4-6-17(7-5-16)30-20-8-10-24-21(25-20)26-11-9-18-15(14-26)2-1-3-19(18)27-12-13-29-22(27)28/h1-8,10H,9,11-14H2
InChIKeyVCNBBYOPNZZKBZ-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.93
Rot. Bonds4

About 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 133325225) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID133325225
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cccc2c1CCN(c1nccc(Oc3ccc(F)cc3)n1)C2
InChIInChI=1S/C22H19FN4O3/c23-16-4-6-17(7-5-16)30-20-8-10-24-21(25-20)26-11-9-18-15(14-26)2-1-3-19(18)27-12-13-29-22(27)28/h1-8,10H,9,11-14H2
InChIKeyVCNBBYOPNZZKBZ-UHFFFAOYSA-N
XLogP3.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 133325225) is 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cccc2c1CCN(c1nccc(Oc3ccc(F)cc3)n1)C2.
What is the InChIKey of 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is VCNBBYOPNZZKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c23-16-4-6-17(7-5-16)30-20-8-10-24-21(25-20)26-11-9-18-15(14-26)2-1-3-19(18)27-12-13-29-22(27)28/h1-8,10H,9,11-14H2.
What are the key properties of 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 406.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorophenoxy)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 133325225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).