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

C46H46N10O4 — CID 159447989

IUPAC(6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-c3cccnc3-c3ccccc3)ncc1N(C)C2=O.CC[C@]12COCCN1c1nc(-c3cccnc3-c3ccccc3)ncc1N(C)C2=O
InChIInChI=1S/2C23H23N5O2/c2*1-3-23-15-30-13-12-28(23)21-18(27(2)22(23)29)14-25-20(26-21)17-10-7-11-24-19(17)16-8-5-4-6-9-16/h2*4-11,14H,3,12-13,15H2,1-2H3/t2*23-/m10/s1
InChIKeyLSZRFOFXSJRKHA-MLIKNUSNSA-N
MW802.94 g/mol
LogP6.33
Rot. Bonds6

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

(6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (PubChem CID 159447989) has the molecular formula C46H46N10O4 and a molecular weight of 802.94 g/mol. Its IUPAC name is (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one.

Molecular Properties

Compound Name(6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
PubChem CID159447989
Molecular FormulaC46H46N10O4
Molecular Weight802.94 g/mol
Exact Mass802.37
IUPAC Name(6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one
SMILESCC[C@@]12COCCN1c1nc(-c3cccnc3-c3ccccc3)ncc1N(C)C2=O.CC[C@]12COCCN1c1nc(-c3cccnc3-c3ccccc3)ncc1N(C)C2=O
InChIInChI=1S/2C23H23N5O2/c2*1-3-23-15-30-13-12-28(23)21-18(27(2)22(23)29)14-25-20(26-21)17-10-7-11-24-19(17)16-8-5-4-6-9-16/h2*4-11,14H,3,12-13,15H2,1-2H3/t2*23-/m10/s1
InChIKeyLSZRFOFXSJRKHA-MLIKNUSNSA-N
XLogP6.33
TPSA142.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.94
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-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)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The IUPAC name of (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one (CID 159447989) is (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-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-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The canonical SMILES for (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is CC[C@@]12COCCN1c1nc(-c3cccnc3-c3ccccc3)ncc1N(C)C2=O.CC[C@]12COCCN1c1nc(-c3cccnc3-c3ccccc3)ncc1N(C)C2=O.
What is the InChIKey of (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
The InChIKey is LSZRFOFXSJRKHA-MLIKNUSNSA-N. The full InChI is InChI=1S/2C23H23N5O2/c2*1-3-23-15-30-13-12-28(23)21-18(27(2)22(23)29)14-25-20(26-21)17-10-7-11-24-19(17)16-8-5-4-6-9-16/h2*4-11,14H,3,12-13,15H2,1-2H3/t2*23-/m10/s1.
What are the key properties of (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one?
(6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one has a molecular weight of 802.94 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one;(6aR)-6a-ethyl-5-methyl-2-(2-phenyl-3-pyridinyl)-9,10-dihydro-7H-[1,4]oxazino[3,4-h]pteridin-6-one is sourced from PubChem (CID 159447989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).