(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide

C12H18FN5O3S — CID 124801039

IUPAC(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21
InChIInChI=1S/C12H18FN5O3S/c1-16(2)22(19,20)18-3-4-21-11-8-17(7-10(11)18)12-14-5-9(13)6-15-12/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyJTFQHQODIKCRQI-WDEREUQCSA-N
MW331.37 g/mol
LogP-0.69
Rot. Bonds3

About (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide

(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (PubChem CID 124801039) has the molecular formula C12H18FN5O3S and a molecular weight of 331.37 g/mol. Its IUPAC name is (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide.

Molecular Properties

Compound Name(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
PubChem CID124801039
Molecular FormulaC12H18FN5O3S
Molecular Weight331.37 g/mol
Exact Mass331.11
IUPAC Name(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21
InChIInChI=1S/C12H18FN5O3S/c1-16(2)22(19,20)18-3-4-21-11-8-17(7-10(11)18)12-14-5-9(13)6-15-12/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyJTFQHQODIKCRQI-WDEREUQCSA-N
XLogP-0.69
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The IUPAC name of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide (CID 124801039) is (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide.
What is the SMILES notation for (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The canonical SMILES for (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is CN(C)S(=O)(=O)N1CCO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
The InChIKey is JTFQHQODIKCRQI-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18FN5O3S/c1-16(2)22(19,20)18-3-4-21-11-8-17(7-10(11)18)12-14-5-9(13)6-15-12/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide?
(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide has a molecular weight of 331.37 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-N,N-dimethyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-sulfonamide is sourced from PubChem (CID 124801039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).