[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone

C17H24N2O4 — CID 95271459

IUPAC[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
SMILESCOCCOc1ncccc1C(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H24N2O4/c1-21-11-12-23-16-13(5-4-8-18-16)17(20)19-9-10-22-15-7-3-2-6-14(15)19/h4-5,8,14-15H,2-3,6-7,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyNARIZGMUNACPEW-GJZGRUSLSA-N
MW320.39 g/mol
LogP1.89
Rot. Bonds5

About [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone

[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone (PubChem CID 95271459) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
PubChem CID95271459
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
SMILESCOCCOc1ncccc1C(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H24N2O4/c1-21-11-12-23-16-13(5-4-8-18-16)17(20)19-9-10-22-15-7-3-2-6-14(15)19/h4-5,8,14-15H,2-3,6-7,9-12H2,1H3/t14-,15-/m0/s1
InChIKeyNARIZGMUNACPEW-GJZGRUSLSA-N
XLogP1.89
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone with MolForge

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyridine-3-carboxylic acid
CID 63616256
(4-cyclopropylpiperazin-1-yl)-[2-(2-methoxyethoxy)-3-pyridinyl]methanone
CID 86853356
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-ethylsulfonylphenyl)methanone
CID 52655582
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-sulfanylphenyl)methanone
CID 107026884
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
methyl 1-(2-methoxypyridine-3-carbonyl)piperidine-2-carboxylate
CID 78925496
4-(2-ethoxypyridine-3-carbonyl)morpholine-2-carboxylic acid
CID 119239609
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102
methyl 1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 43423446
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[2-(propan-2-ylamino)phenyl]methanone
CID 63108568
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
The IUPAC name of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone (CID 95271459) is [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone.
What is the SMILES notation for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
The canonical SMILES for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone is COCCOc1ncccc1C(=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
The InChIKey is NARIZGMUNACPEW-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-21-11-12-23-16-13(5-4-8-18-16)17(20)19-9-10-22-15-7-3-2-6-14(15)19/h4-5,8,14-15H,2-3,6-7,9-12H2,1H3/t14-,15-/m0/s1.
What are the key properties of [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone?
[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone has a molecular weight of 320.39 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[2-(2-methoxyethoxy)-3-pyridinyl]methanone is sourced from PubChem (CID 95271459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).