[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone

C18H22N6O2 — CID 97403408

IUPAC[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)cn1
InChIInChI=1S/C18H22N6O2/c1-13-9-22-15(10-21-13)17(25)23-6-3-14-11-24(7-8-26-16(14)12-23)18-19-4-2-5-20-18/h2,4-5,9-10,14,16H,3,6-8,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyQMCWQTHIOGQGGD-GDBMZVCRSA-N
MW354.41 g/mol
LogP0.94
Rot. Bonds2

About [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone

[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 97403408) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID97403408
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)cn1
InChIInChI=1S/C18H22N6O2/c1-13-9-22-15(10-21-13)17(25)23-6-3-14-11-24(7-8-26-16(14)12-23)18-19-4-2-5-20-18/h2,4-5,9-10,14,16H,3,6-8,11-12H2,1H3/t14-,16-/m1/s1
InChIKeyQMCWQTHIOGQGGD-GDBMZVCRSA-N
XLogP0.94
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone (CID 97403408) is [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CC[C@@H]3CN(c4ncccn4)CCO[C@@H]3C2)cn1.
What is the InChIKey of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is QMCWQTHIOGQGGD-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-13-9-22-15(10-21-13)17(25)23-6-3-14-11-24(7-8-26-16(14)12-23)18-19-4-2-5-20-18/h2,4-5,9-10,14,16H,3,6-8,11-12H2,1H3/t14-,16-/m1/s1.
What are the key properties of [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone?
[(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 354.41 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 97403408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).