2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

C23H24N4O3 — CID 66771539

IUPAC2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1ccc2c(c1)C1OCCN(c3nc(-c4ccncc4)cc(=O)n3C)C1CC2
InChIInChI=1S/C23H24N4O3/c1-26-21(28)14-19(16-7-9-24-10-8-16)25-23(26)27-11-12-30-22-18-13-17(29-2)5-3-15(18)4-6-20(22)27/h3,5,7-10,13-14,20,22H,4,6,11-12H2,1-2H3
InChIKeyLYIKNHTVVIRATJ-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.74
Rot. Bonds3

About 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one

2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 66771539) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
PubChem CID66771539
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
SMILESCOc1ccc2c(c1)C1OCCN(c3nc(-c4ccncc4)cc(=O)n3C)C1CC2
InChIInChI=1S/C23H24N4O3/c1-26-21(28)14-19(16-7-9-24-10-8-16)25-23(26)27-11-12-30-22-18-13-17(29-2)5-3-15(18)4-6-20(22)27/h3,5,7-10,13-14,20,22H,4,6,11-12H2,1-2H3
InChIKeyLYIKNHTVVIRATJ-UHFFFAOYSA-N
XLogP2.74
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one (CID 66771539) is 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is COc1ccc2c(c1)C1OCCN(c3nc(-c4ccncc4)cc(=O)n3C)C1CC2.
What is the InChIKey of 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is LYIKNHTVVIRATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-26-21(28)14-19(16-7-9-24-10-8-16)25-23(26)27-11-12-30-22-18-13-17(29-2)5-3-15(18)4-6-20(22)27/h3,5,7-10,13-14,20,22H,4,6,11-12H2,1-2H3.
What are the key properties of 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one?
2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 404.47 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)-3-methyl-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 66771539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).