[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone

C14H18FN3O4S — CID 98896074

IUPAC[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21
InChIInChI=1S/C14H18FN3O4S/c1-23(20,21)18-6-7-22-13-3-5-17(9-12(13)18)14(19)10-2-4-16-8-11(10)15/h2,4,8,12-13H,3,5-7,9H2,1H3/t12-,13-/m0/s1
InChIKeyAAHIBDUUOKOZRQ-STQMWFEESA-N
MW343.38 g/mol
LogP0.10
Rot. Bonds2

About [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone

[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone (PubChem CID 98896074) has the molecular formula C14H18FN3O4S and a molecular weight of 343.38 g/mol. Its IUPAC name is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
PubChem CID98896074
Molecular FormulaC14H18FN3O4S
Molecular Weight343.38 g/mol
Exact Mass343.10
IUPAC Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21
InChIInChI=1S/C14H18FN3O4S/c1-23(20,21)18-6-7-22-13-3-5-17(9-12(13)18)14(19)10-2-4-16-8-11(10)15/h2,4,8,12-13H,3,5-7,9H2,1H3/t12-,13-/m0/s1
InChIKeyAAHIBDUUOKOZRQ-STQMWFEESA-N
XLogP0.10
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone with MolForge

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Related Compounds

1-[(4aR,8aR)-6-(3-fluoropyridine-4-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 124799959
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 124781958
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 98897593
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylthiophen-3-yl)methanone
CID 124835240
(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 124854532
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
CID 131687643
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-methylfuran-2-yl)methanone
CID 124801822
(3-fluoro-4-pyridinyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66291522
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
CID 129483801
(3S)-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124511893
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
(3-fluoro-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone?
The IUPAC name of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone (CID 98896074) is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone?
The canonical SMILES for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone is CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21.
What is the InChIKey of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone?
The InChIKey is AAHIBDUUOKOZRQ-STQMWFEESA-N. The full InChI is InChI=1S/C14H18FN3O4S/c1-23(20,21)18-6-7-22-13-3-5-17(9-12(13)18)14(19)10-2-4-16-8-11(10)15/h2,4,8,12-13H,3,5-7,9H2,1H3/t12-,13-/m0/s1.
What are the key properties of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone?
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone has a molecular weight of 343.38 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone is sourced from PubChem (CID 98896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).