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

C21H22N6O2 — CID 53240417

IUPAC(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O
InChIInChI=1S/C21H22N6O2/c1-3-21-14-29-12-11-27(21)18-16(25(2)19(21)28)13-23-20(24-18)26-10-9-22-17(26)15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3/t21-/m0/s1
InChIKeyUZBZLIAKCDCTBS-NRFANRHFSA-N
MW390.45 g/mol
LogP2.29
Rot. Bonds3

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

(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 53240417) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID53240417
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O
InChIInChI=1S/C21H22N6O2/c1-3-21-14-29-12-11-27(21)18-16(25(2)19(21)28)13-23-20(24-18)26-10-9-22-17(26)15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3/t21-/m0/s1
InChIKeyUZBZLIAKCDCTBS-NRFANRHFSA-N
XLogP2.29
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (CID 53240417) is (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.
What is the SMILES notation for (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is CC[C@@]12COCCN1c1nc(-n3ccnc3-c3ccccc3)ncc1N(C)C2=O.
What is the InChIKey of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is UZBZLIAKCDCTBS-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-21-14-29-12-11-27(21)18-16(25(2)19(21)28)13-23-20(24-18)26-10-9-22-17(26)15-7-5-4-6-8-15/h4-10,13H,3,11-12,14H2,1-2H3/t21-/m0/s1.
What are the key properties of (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
(6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 390.45 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 53240417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).