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

C15H23FN2O4S — CID 131686673

IUPAC[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESO=C(N1CC[C@@H]2OCCN(S(=O)(=O)C3CC3)[C@H]2C1)C1(F)CCC1
InChIInChI=1S/C15H23FN2O4S/c16-15(5-1-6-15)14(19)17-7-4-13-12(10-17)18(8-9-22-13)23(20,21)11-2-3-11/h11-13H,1-10H2/t12-,13-/m0/s1
InChIKeyFFQDMWZAARZCOA-STQMWFEESA-N
MW346.42 g/mol
LogP0.67
Rot. Bonds3

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

[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131686673) has the molecular formula C15H23FN2O4S and a molecular weight of 346.42 g/mol. Its IUPAC name is [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
PubChem CID131686673
Molecular FormulaC15H23FN2O4S
Molecular Weight346.42 g/mol
Exact Mass346.14
IUPAC Name[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESO=C(N1CC[C@@H]2OCCN(S(=O)(=O)C3CC3)[C@H]2C1)C1(F)CCC1
InChIInChI=1S/C15H23FN2O4S/c16-15(5-1-6-15)14(19)17-7-4-13-12(10-17)18(8-9-22-13)23(20,21)11-2-3-11/h11-13H,1-10H2/t12-,13-/m0/s1
InChIKeyFFQDMWZAARZCOA-STQMWFEESA-N
XLogP0.67
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The IUPAC name of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (CID 131686673) is [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The canonical SMILES for [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone is O=C(N1CC[C@@H]2OCCN(S(=O)(=O)C3CC3)[C@H]2C1)C1(F)CCC1.
What is the InChIKey of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The InChIKey is FFQDMWZAARZCOA-STQMWFEESA-N. The full InChI is InChI=1S/C15H23FN2O4S/c16-15(5-1-6-15)14(19)17-7-4-13-12(10-17)18(8-9-22-13)23(20,21)11-2-3-11/h11-13H,1-10H2/t12-,13-/m0/s1.
What are the key properties of [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 346.42 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone is sourced from PubChem (CID 131686673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).