5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile

C15H18FN3O3S — CID 129485083

IUPAC5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile
SMILESCN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(F)c(C#N)c3)[C@@H]2C1
InChIInChI=1S/C15H18FN3O3S/c1-18-5-4-15-14(10-18)19(6-7-22-15)23(20,21)12-2-3-13(16)11(8-12)9-17/h2-3,8,14-15H,4-7,10H2,1H3/t14-,15-/m1/s1
InChIKeyORUYGPKLOKPPRV-HUUCEWRRSA-N
MW339.39 g/mol
LogP0.79
Rot. Bonds2

About 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile

5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile (PubChem CID 129485083) has the molecular formula C15H18FN3O3S and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile
PubChem CID129485083
Molecular FormulaC15H18FN3O3S
Molecular Weight339.39 g/mol
Exact Mass339.11
IUPAC Name5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile
SMILESCN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(F)c(C#N)c3)[C@@H]2C1
InChIInChI=1S/C15H18FN3O3S/c1-18-5-4-15-14(10-18)19(6-7-22-15)23(20,21)12-2-3-13(16)11(8-12)9-17/h2-3,8,14-15H,4-7,10H2,1H3/t14-,15-/m1/s1
InChIKeyORUYGPKLOKPPRV-HUUCEWRRSA-N
XLogP0.79
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

(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,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
5-[[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]methyl]-2-fluorobenzonitrile
CID 124806860
5-(4-aminopiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63288398
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-fluorobenzonitrile
CID 63239382
2-fluoro-5-(3-propylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 115667524
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)benzonitrile
CID 61356550
2-fluoro-5-(2-methylpiperazin-1-yl)sulfonylbenzonitrile;hydrochloride
CID 119969888
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]sulfonyl-2-fluorobenzonitrile
CID 103441561
5-[2-(1-aminoethyl)piperidin-1-yl]sulfonyl-2-fluorobenzonitrile;hydrochloride
CID 119965338
4-(1,2-dimethylimidazol-4-yl)sulfonyl-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 128970585
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]-2-fluorobenzonitrile
CID 63262428

Frequently Asked Questions

What is the IUPAC name of 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile (CID 129485083) is 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile is CN1CC[C@H]2OCCN(S(=O)(=O)c3ccc(F)c(C#N)c3)[C@@H]2C1.
What is the InChIKey of 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile?
The InChIKey is ORUYGPKLOKPPRV-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H18FN3O3S/c1-18-5-4-15-14(10-18)19(6-7-22-15)23(20,21)12-2-3-13(16)11(8-12)9-17/h2-3,8,14-15H,4-7,10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile?
5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile has a molecular weight of 339.39 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]sulfonyl]-2-fluorobenzonitrile is sourced from PubChem (CID 129485083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).