[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone

C16H22FN3O2S — CID 131685932

IUPAC[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESCc1nc(CN2CCO[C@H]3CN(C(=O)C4(F)CCC4)C[C@H]32)cs1
InChIInChI=1S/C16H22FN3O2S/c1-11-18-12(10-23-11)7-19-5-6-22-14-9-20(8-13(14)19)15(21)16(17)3-2-4-16/h10,13-14H,2-9H2,1H3/t13-,14+/m1/s1
InChIKeyAPNGJKYTQKVAJZ-KGLIPLIRSA-N
MW339.44 g/mol
LogP1.76
Rot. Bonds3

About [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone

[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131685932) has the molecular formula C16H22FN3O2S and a molecular weight of 339.44 g/mol. Its IUPAC name is [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
PubChem CID131685932
Molecular FormulaC16H22FN3O2S
Molecular Weight339.44 g/mol
Exact Mass339.14
IUPAC Name[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESCc1nc(CN2CCO[C@H]3CN(C(=O)C4(F)CCC4)C[C@H]32)cs1
InChIInChI=1S/C16H22FN3O2S/c1-11-18-12(10-23-11)7-19-5-6-22-14-9-20(8-13(14)19)15(21)16(17)3-2-4-16/h10,13-14H,2-9H2,1H3/t13-,14+/m1/s1
InChIKeyAPNGJKYTQKVAJZ-KGLIPLIRSA-N
XLogP1.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The IUPAC name of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (CID 131685932) is [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone.
What is the SMILES notation for [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The canonical SMILES for [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone is Cc1nc(CN2CCO[C@H]3CN(C(=O)C4(F)CCC4)C[C@H]32)cs1.
What is the InChIKey of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
The InChIKey is APNGJKYTQKVAJZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H22FN3O2S/c1-11-18-12(10-23-11)7-19-5-6-22-14-9-20(8-13(14)19)15(21)16(17)3-2-4-16/h10,13-14H,2-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone?
[(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 339.44 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone is sourced from PubChem (CID 131685932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).