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

C13H15ClF2N4O2 — CID 71739104

IUPAC(6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClF2N4O2/c1-12-7-22-4-3-20(12)9-8(5-17-11(14)18-9)19(10(12)21)6-13(2,15)16/h5H,3-4,6-7H2,1-2H3/t12-/m0/s1
InChIKeyPFPRTLXNHDEODN-LBPRGKRZSA-N
MW332.74 g/mol
LogP1.73
Rot. Bonds2

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

(6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 71739104) has the molecular formula C13H15ClF2N4O2 and a molecular weight of 332.74 g/mol. Its IUPAC name is (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID71739104
Molecular FormulaC13H15ClF2N4O2
Molecular Weight332.74 g/mol
Exact Mass332.09
IUPAC Name(6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(Cl)ncc21
InChIInChI=1S/C13H15ClF2N4O2/c1-12-7-22-4-3-20(12)9-8(5-17-11(14)18-9)19(10(12)21)6-13(2,15)16/h5H,3-4,6-7H2,1-2H3/t12-/m0/s1
InChIKeyPFPRTLXNHDEODN-LBPRGKRZSA-N
XLogP1.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (CID 71739104) is (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(Cl)ncc21.
What is the InChIKey of (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is PFPRTLXNHDEODN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClF2N4O2/c1-12-7-22-4-3-20(12)9-8(5-17-11(14)18-9)19(10(12)21)6-13(2,15)16/h5H,3-4,6-7H2,1-2H3/t12-/m0/s1.
What are the key properties of (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
(6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 332.74 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-chloro-5-(2,2-difluoropropyl)-6a-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 71739104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).