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

C17H20N6O2 — CID 97409985

IUPAC[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@@H]2CN(c3ncccn3)CCO[C@H]2C1
InChIInChI=1S/C17H20N6O2/c24-16(13-2-6-20-21-10-13)22-7-3-14-11-23(8-9-25-15(14)12-22)17-18-4-1-5-19-17/h1-2,4-6,10,14-15H,3,7-9,11-12H2/t14-,15+/m1/s1
InChIKeyQJODXGSHKIPKTD-CABCVRRESA-N
MW340.39 g/mol
LogP0.63
Rot. Bonds2

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

[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone (PubChem CID 97409985) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
PubChem CID97409985
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1CC[C@@H]2CN(c3ncccn3)CCO[C@H]2C1
InChIInChI=1S/C17H20N6O2/c24-16(13-2-6-20-21-10-13)22-7-3-14-11-23(8-9-25-15(14)12-22)17-18-4-1-5-19-17/h1-2,4-6,10,14-15H,3,7-9,11-12H2/t14-,15+/m1/s1
InChIKeyQJODXGSHKIPKTD-CABCVRRESA-N
XLogP0.63
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone with MolForge

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Related Compounds

[(5aS,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-2-yl)methanone
CID 98779007
pyrazin-2-yl-(4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131657026
[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131691098
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methylpyrazol-3-yl)methanone
CID 131680394
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolidin-3-ylmethanone
CID 133135825
1-[(5aR,9aS)-8-(quinoline-6-carbonyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]ethanone
CID 97403439
[(5aR,9aS)-4-(5-ethylpyrimidin-2-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylcyclobutyl)methanone
CID 131690974
(3-bromopyrrolidin-1-yl)-pyridazin-4-ylmethanone
CID 104672542
[(2S,3aS,7aS)-2-pyrimidin-4-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97369736
[(5aS,8aS)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methoxypyrimidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869362
[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone
CID 97402600

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone (CID 97409985) is [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1CC[C@@H]2CN(c3ncccn3)CCO[C@H]2C1.
What is the InChIKey of [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone?
The InChIKey is QJODXGSHKIPKTD-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N6O2/c24-16(13-2-6-20-21-10-13)22-7-3-14-11-23(8-9-25-15(14)12-22)17-18-4-1-5-19-17/h1-2,4-6,10,14-15H,3,7-9,11-12H2/t14-,15+/m1/s1.
What are the key properties of [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone?
[(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone has a molecular weight of 340.39 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aR)-4-pyrimidin-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97409985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).