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

C12H13ClF2N4O2 — CID 86651599

IUPAC2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(F)(F)CN1C(=O)C2COCCN2c2nc(Cl)ncc21
InChIInChI=1S/C12H13ClF2N4O2/c1-12(14,15)6-19-7-4-16-11(13)17-9(7)18-2-3-21-5-8(18)10(19)20/h4,8H,2-3,5-6H2,1H3
InChIKeyHSCSBLCPIMNAEA-UHFFFAOYSA-N
MW318.71 g/mol
LogP1.34
Rot. Bonds2

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

2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 86651599) has the molecular formula C12H13ClF2N4O2 and a molecular weight of 318.71 g/mol. Its IUPAC name is 2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID86651599
Molecular FormulaC12H13ClF2N4O2
Molecular Weight318.71 g/mol
Exact Mass318.07
IUPAC Name2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(F)(F)CN1C(=O)C2COCCN2c2nc(Cl)ncc21
InChIInChI=1S/C12H13ClF2N4O2/c1-12(14,15)6-19-7-4-16-11(13)17-9(7)18-2-3-21-5-8(18)10(19)20/h4,8H,2-3,5-6H2,1H3
InChIKeyHSCSBLCPIMNAEA-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 51.34
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-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of 2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one (CID 86651599) is 2-chloro-5-(2,2-difluoropropyl)-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-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for 2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is CC(F)(F)CN1C(=O)C2COCCN2c2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is HSCSBLCPIMNAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N4O2/c1-12(14,15)6-19-7-4-16-11(13)17-9(7)18-2-3-21-5-8(18)10(19)20/h4,8H,2-3,5-6H2,1H3.
What are the key properties of 2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one?
2-chloro-5-(2,2-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 318.71 g/mol, XLogP of 1.34, 2 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-difluoropropyl)-6a,7,9,10-tetrahydro-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 86651599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).