(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine

C16H23FN2O3S — CID 124848650

IUPAC(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
SMILESCCN1CC[C@@H]2[C@H](C1)OCCN2S(=O)(=O)c1c(C)cccc1F
InChIInChI=1S/C16H23FN2O3S/c1-3-18-8-7-14-15(11-18)22-10-9-19(14)23(20,21)16-12(2)5-4-6-13(16)17/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNFFSGEGPJPJJEY-CABCVRRESA-N
MW342.44 g/mol
LogP1.62
Rot. Bonds3

About (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine

(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine (PubChem CID 124848650) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
PubChem CID124848650
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
SMILESCCN1CC[C@@H]2[C@H](C1)OCCN2S(=O)(=O)c1c(C)cccc1F
InChIInChI=1S/C16H23FN2O3S/c1-3-18-8-7-14-15(11-18)22-10-9-19(14)23(20,21)16-12(2)5-4-6-13(16)17/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNFFSGEGPJPJJEY-CABCVRRESA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine with MolForge

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Related Compounds

(4aR,8aR)-1-cyclopropylsulfonyl-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine
CID 124844766
4-(4-fluoro-2,6-dimethylphenyl)sulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 107327036
(4aR,8aR)-4-(2,6-dichlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890241
[1-(2-fluoro-6-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120708491
ethane;1-ethyl-4-(2-fluoro-6-methylphenyl)piperidine
CID 176552852
(4aS,8aS)-6-[(2-fluoro-5-methylphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895632
(4aR,8aR)-6-[(3-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 124806330
(4aS,8aR)-4-(5-fluoro-2-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129485397
4-[(2-methylphenyl)methylsulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 110314594
(3aS,6aR)-5-(2-fluoro-6-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120714096
1-[(4aR,8aS)-6-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazin-1-yl]propan-1-one
CID 124881012
(3S,8R)-9-(2,6-difluorophenyl)sulfonyl-14-ethyl-2-oxa-9,14-diazatricyclo[14.4.0.03,8]icosa-1(20),16,18-trien-15-one
CID 133070013

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine (CID 124848650) is (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine is CCN1CC[C@@H]2[C@H](C1)OCCN2S(=O)(=O)c1c(C)cccc1F.
What is the InChIKey of (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
The InChIKey is NFFSGEGPJPJJEY-CABCVRRESA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-3-18-8-7-14-15(11-18)22-10-9-19(14)23(20,21)16-12(2)5-4-6-13(16)17/h4-6,14-15H,3,7-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine?
(4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine has a molecular weight of 342.44 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-ethyl-1-(2-fluoro-6-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine is sourced from PubChem (CID 124848650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).