3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one

C21H15ClN4O4 — CID 138624558

IUPAC3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2onc(Cl)c2c(=O)n1-c1ccccc1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C21H15ClN4O4/c1-11(25-19(27)13-9-5-6-10-14(13)20(25)28)17-23-18-15(16(22)24-30-18)21(29)26(17)12-7-3-2-4-8-12/h2-11,19,27H,1H3
InChIKeyMIRBNUASCULESI-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.23
Rot. Bonds3

About 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one

3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one (PubChem CID 138624558) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
PubChem CID138624558
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one
SMILESCC(c1nc2onc(Cl)c2c(=O)n1-c1ccccc1)N1C(=O)c2ccccc2C1O
InChIInChI=1S/C21H15ClN4O4/c1-11(25-19(27)13-9-5-6-10-14(13)20(25)28)17-23-18-15(16(22)24-30-18)21(29)26(17)12-7-3-2-4-8-12/h2-11,19,27H,1H3
InChIKeyMIRBNUASCULESI-UHFFFAOYSA-N
XLogP3.23
TPSA101.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one (CID 138624558) is 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one is CC(c1nc2onc(Cl)c2c(=O)n1-c1ccccc1)N1C(=O)c2ccccc2C1O.
What is the InChIKey of 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
The InChIKey is MIRBNUASCULESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c1-11(25-19(27)13-9-5-6-10-14(13)20(25)28)17-23-18-15(16(22)24-30-18)21(29)26(17)12-7-3-2-4-8-12/h2-11,19,27H,1H3.
What are the key properties of 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one?
3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one has a molecular weight of 422.83 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[1-(1-hydroxy-3-oxo-1H-isoindol-2-yl)ethyl]-5-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138624558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).