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

C15H19FN2O4S — CID 131687643

IUPAC[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C15H19FN2O4S/c1-23(20,21)18-7-8-22-14-5-6-17(10-13(14)18)15(19)11-3-2-4-12(16)9-11/h2-4,9,13-14H,5-8,10H2,1H3/t13-,14-/m0/s1
InChIKeyCENRXVNBTCGMSQ-KBPBESRZSA-N
MW342.39 g/mol
LogP0.70
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-fluorophenyl)methanone

[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone (PubChem CID 131687643) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 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-fluorophenyl)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-fluorophenyl)methanone
PubChem CID131687643
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cccc(F)c3)C[C@@H]21
InChIInChI=1S/C15H19FN2O4S/c1-23(20,21)18-7-8-22-14-5-6-17(10-13(14)18)15(19)11-3-2-4-12(16)9-11/h2-4,9,13-14H,5-8,10H2,1H3/t13-,14-/m0/s1
InChIKeyCENRXVNBTCGMSQ-KBPBESRZSA-N
XLogP0.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[(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
[(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-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
[(4aR,7aS)-4-methylsulfonyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]-(3-fluorophenyl)methanone
CID 133139259
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131687281
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
(3-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746310
1-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-3-methylurea
CID 95051713

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-fluorophenyl)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-fluorophenyl)methanone (CID 131687643) is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)methanone is CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cccc(F)c3)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-fluorophenyl)methanone?
The InChIKey is CENRXVNBTCGMSQ-KBPBESRZSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-23(20,21)18-7-8-22-14-5-6-17(10-13(14)18)15(19)11-3-2-4-12(16)9-11/h2-4,9,13-14H,5-8,10H2,1H3/t13-,14-/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-fluorophenyl)methanone?
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone has a molecular weight of 342.39 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 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-fluorophenyl)methanone is sourced from PubChem (CID 131687643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).