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

C21H20F2N6O2 — CID 53261914

IUPAC(6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-n3ccnc3-c3cccc(F)c3F)ncc1N(C)C2=O
InChIInChI=1S/C21H20F2N6O2/c1-3-21-12-31-10-9-29(21)18-15(27(2)19(21)30)11-25-20(26-18)28-8-7-24-17(28)13-5-4-6-14(22)16(13)23/h4-8,11H,3,9-10,12H2,1-2H3/t21-/m0/s1
InChIKeyUYGNHVUXPYLOAV-NRFANRHFSA-N
MW426.43 g/mol
LogP2.57
Rot. Bonds3

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

(6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 53261914) has the molecular formula C21H20F2N6O2 and a molecular weight of 426.43 g/mol. Its IUPAC name is (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID53261914
Molecular FormulaC21H20F2N6O2
Molecular Weight426.43 g/mol
Exact Mass426.16
IUPAC Name(6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-n3ccnc3-c3cccc(F)c3F)ncc1N(C)C2=O
InChIInChI=1S/C21H20F2N6O2/c1-3-21-12-31-10-9-29(21)18-15(27(2)19(21)30)11-25-20(26-18)28-8-7-24-17(28)13-5-4-6-14(22)16(13)23/h4-8,11H,3,9-10,12H2,1-2H3/t21-/m0/s1
InChIKeyUYGNHVUXPYLOAV-NRFANRHFSA-N
XLogP2.57
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (CID 53261914) is (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is CC[C@@]12COCCN1c1nc(-n3ccnc3-c3cccc(F)c3F)ncc1N(C)C2=O.
What is the InChIKey of (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is UYGNHVUXPYLOAV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20F2N6O2/c1-3-21-12-31-10-9-29(21)18-15(27(2)19(21)30)11-25-20(26-18)28-8-7-24-17(28)13-5-4-6-14(22)16(13)23/h4-8,11H,3,9-10,12H2,1-2H3/t21-/m0/s1.
What are the key properties of (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
(6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 426.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-2-[2-(2,3-difluorophenyl)imidazol-1-yl]-6a-ethyl-5-methyl-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 53261914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).