(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

C16H23FN2O3S — CID 98895632

IUPAC(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
SMILESCc1ccc(F)c(CN2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)c1
InChIInChI=1S/C16H23FN2O3S/c1-12-3-4-14(17)13(9-12)10-18-6-5-16-15(11-18)19(7-8-22-16)23(2,20)21/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyKNTTVUCUVSRPNQ-HOTGVXAUSA-N
MW342.44 g/mol
LogP1.37
Rot. Bonds3

About (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

(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 (PubChem CID 98895632) has the molecular formula C16H23FN2O3S and a molecular weight of 342.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID98895632
Molecular FormulaC16H23FN2O3S
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name(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
SMILESCc1ccc(F)c(CN2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)c1
InChIInChI=1S/C16H23FN2O3S/c1-12-3-4-14(17)13(9-12)10-18-6-5-16-15(11-18)19(7-8-22-16)23(2,20)21/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyKNTTVUCUVSRPNQ-HOTGVXAUSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896704
(4aR,8aR)-4-(2-fluoro-4-methylphenyl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129484722
(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895472
(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
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 104869878
(4aS,8aS)-4-cyclopropylsulfonyl-6-[(6-methyl-2-pyridinyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98897662
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
[(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
(4aS,8aR)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482098
(4aS,8aS)-6-(2-fluoro-5-methylphenyl)sulfonyl-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 129482096
N-[(4R)-9-[(2-fluoro-5-methylphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 98896642

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(F)c(CN2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)c1.
What is the InChIKey of (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?
The InChIKey is KNTTVUCUVSRPNQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H23FN2O3S/c1-12-3-4-14(17)13(9-12)10-18-6-5-16-15(11-18)19(7-8-22-16)23(2,20)21/h3-4,9,15-16H,5-8,10-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.44 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 98895632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).