2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

C11H10ClF3N4O2 — CID 86651600

IUPAC2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESO=C1C2COCCN2c2nc(Cl)ncc2N1CC(F)(F)F
InChIInChI=1S/C11H10ClF3N4O2/c12-10-16-3-6-8(17-10)18-1-2-21-4-7(18)9(20)19(6)5-11(13,14)15/h3,7H,1-2,4-5H2
InChIKeyXKINZMXUWAZJAN-UHFFFAOYSA-N
MW322.67 g/mol
LogP1.24
Rot. Bonds1

About 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one

2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 86651600) has the molecular formula C11H10ClF3N4O2 and a molecular weight of 322.67 g/mol. Its IUPAC name is 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID86651600
Molecular FormulaC11H10ClF3N4O2
Molecular Weight322.67 g/mol
Exact Mass322.04
IUPAC Name2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESO=C1C2COCCN2c2nc(Cl)ncc2N1CC(F)(F)F
InChIInChI=1S/C11H10ClF3N4O2/c12-10-16-3-6-8(17-10)18-1-2-21-4-7(18)9(20)19(6)5-11(13,14)15/h3,7H,1-2,4-5H2
InChIKeyXKINZMXUWAZJAN-UHFFFAOYSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.67
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (CID 86651600) is 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is O=C1C2COCCN2c2nc(Cl)ncc2N1CC(F)(F)F.
What is the InChIKey of 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is XKINZMXUWAZJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N4O2/c12-10-16-3-6-8(17-10)18-1-2-21-4-7(18)9(20)19(6)5-11(13,14)15/h3,7H,1-2,4-5H2.
What are the key properties of 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 322.67 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,2,2-trifluoroethyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 86651600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).