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

C13H19N3O3 — CID 97403369

IUPAC[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]2C1
InChIInChI=1S/C13H19N3O3/c1-15-6-7-18-12-9-16(5-3-10(12)8-15)13(17)11-2-4-14-19-11/h2,4,10,12H,3,5-9H2,1H3/t10-,12-/m1/s1
InChIKeyHOWGFDSSVBDTLI-ZYHUDNBSSA-N
MW265.31 g/mol
LogP0.47
Rot. Bonds1

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

[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone (PubChem CID 97403369) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
PubChem CID97403369
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
SMILESCN1CCO[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]2C1
InChIInChI=1S/C13H19N3O3/c1-15-6-7-18-12-9-16(5-3-10(12)8-15)13(17)11-2-4-14-19-11/h2,4,10,12H,3,5-9H2,1H3/t10-,12-/m1/s1
InChIKeyHOWGFDSSVBDTLI-ZYHUDNBSSA-N
XLogP0.47
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone with MolForge

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Related Compounds

[(5aS,9aR)-4-(6-methylpyridazin-3-yl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone
CID 124797487
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693273
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
methyl 1-(1,2-oxazole-5-carbonyl)pyrrolidine-3-carboxylate
CID 115825393
[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 115825892
1,2-oxazol-5-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 171156342
[3-(4-methylpyrazol-1-yl)pyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 126947144
1,2-oxazol-5-yl-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121164760
3-[(5aS,8aS)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyridazin-6-one
CID 131691221
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 91627450
[(4aR,9aR)-4-(pyridin-3-ylmethyl)-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl]-(1,2-oxazol-5-yl)methanone
CID 98778952
[(3S)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 100756385

Frequently Asked Questions

What is the IUPAC name of [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone?
The IUPAC name of [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone (CID 97403369) is [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone is CN1CCO[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]2C1.
What is the InChIKey of [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone?
The InChIKey is HOWGFDSSVBDTLI-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-15-6-7-18-12-9-16(5-3-10(12)8-15)13(17)11-2-4-14-19-11/h2,4,10,12H,3,5-9H2,1H3/t10-,12-/m1/s1.
What are the key properties of [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone?
[(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone has a molecular weight of 265.31 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,9aS)-4-methyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 97403369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).