(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone

C28H28N6O3 — CID 166809828

IUPAC(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone
SMILESCN1CCN2c3ccc(-c4cnc5[nH]cc(-c6ccc(C(=O)N7CC(O)C7)cc6)c5n4)cc3OCC2C1
InChIInChI=1S/C28H28N6O3/c1-32-8-9-34-20(13-32)16-37-25-10-19(6-7-24(25)34)23-12-30-27-26(31-23)22(11-29-27)17-2-4-18(5-3-17)28(36)33-14-21(35)15-33/h2-7,10-12,20-21,35H,8-9,13-16H2,1H3,(H,29,30)
InChIKeyWGUSHAMKBWJTLN-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.62
Rot. Bonds3

About (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone

(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone (PubChem CID 166809828) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone
PubChem CID166809828
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC Name(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone
SMILESCN1CCN2c3ccc(-c4cnc5[nH]cc(-c6ccc(C(=O)N7CC(O)C7)cc6)c5n4)cc3OCC2C1
InChIInChI=1S/C28H28N6O3/c1-32-8-9-34-20(13-32)16-37-25-10-19(6-7-24(25)34)23-12-30-27-26(31-23)22(11-29-27)17-2-4-18(5-3-17)28(36)33-14-21(35)15-33/h2-7,10-12,20-21,35H,8-9,13-16H2,1H3,(H,29,30)
InChIKeyWGUSHAMKBWJTLN-UHFFFAOYSA-N
XLogP2.62
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone?
The IUPAC name of (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone (CID 166809828) is (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone.
What is the SMILES notation for (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone?
The canonical SMILES for (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone is CN1CCN2c3ccc(-c4cnc5[nH]cc(-c6ccc(C(=O)N7CC(O)C7)cc6)c5n4)cc3OCC2C1.
What is the InChIKey of (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone?
The InChIKey is WGUSHAMKBWJTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-32-8-9-34-20(13-32)16-37-25-10-19(6-7-24(25)34)23-12-30-27-26(31-23)22(11-29-27)17-2-4-18(5-3-17)28(36)33-14-21(35)15-33/h2-7,10-12,20-21,35H,8-9,13-16H2,1H3,(H,29,30).
What are the key properties of (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone?
(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone has a molecular weight of 496.57 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone is sourced from PubChem (CID 166809828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).