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

C15H18FN3O3 — CID 124799959

IUPAC1-[(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
SMILESCC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccncc3F)C[C@H]21
InChIInChI=1S/C15H18FN3O3/c1-10(20)19-6-7-22-14-3-5-18(9-13(14)19)15(21)11-2-4-17-8-12(11)16/h2,4,8,13-14H,3,5-7,9H2,1H3/t13-,14-/m1/s1
InChIKeyKHKJLOVNRWNPMP-ZIAGYGMSSA-N
MW307.32 g/mol
LogP0.68
Rot. Bonds1

About 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

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 (PubChem CID 124799959) has the molecular formula C15H18FN3O3 and a molecular weight of 307.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124799959
Molecular FormulaC15H18FN3O3
Molecular Weight307.32 g/mol
Exact Mass307.13
IUPAC Name1-[(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
SMILESCC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccncc3F)C[C@H]21
InChIInChI=1S/C15H18FN3O3/c1-10(20)19-6-7-22-14-3-5-18(9-13(14)19)15(21)11-2-4-17-8-12(11)16/h2,4,8,13-14H,3,5-7,9H2,1H3/t13-,14-/m1/s1
InChIKeyKHKJLOVNRWNPMP-ZIAGYGMSSA-N
XLogP0.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

[(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
(3-fluoro-4-pyridinyl)-[(1S,6S)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 124854532
(3-fluoro-4-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 115646202
(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)-(4-hydroxypiperidin-1-yl)methanone
CID 64950699
[3-(chloromethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 64956102
[3-(diethylamino)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 115661606
(2,6-dimethylmorpholin-4-yl)-(3-fluoro-4-pyridinyl)methanone
CID 115646200
1-[(4aR,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 133139400
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 114801323

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccncc3F)C[C@H]21.
What is the InChIKey of 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?
The InChIKey is KHKJLOVNRWNPMP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H18FN3O3/c1-10(20)19-6-7-22-14-3-5-18(9-13(14)19)15(21)11-2-4-17-8-12(11)16/h2,4,8,13-14H,3,5-7,9H2,1H3/t13-,14-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 307.32 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124799959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).