1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one

C15H21FN4O2 — CID 125227378

IUPAC1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H]2OCCN(c3ncc(F)cn3)[C@H]2C1
InChIInChI=1S/C15H21FN4O2/c1-10(2)5-14(21)19-8-12-13(9-19)22-4-3-20(12)15-17-6-11(16)7-18-15/h6-7,10,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyYMLHEPRENNGITR-QWHCGFSZSA-N
MW308.36 g/mol
LogP1.08
Rot. Bonds3

About 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one

1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one (PubChem CID 125227378) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one
PubChem CID125227378
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@H]2OCCN(c3ncc(F)cn3)[C@H]2C1
InChIInChI=1S/C15H21FN4O2/c1-10(2)5-14(21)19-8-12-13(9-19)22-4-3-20(12)15-17-6-11(16)7-18-15/h6-7,10,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyYMLHEPRENNGITR-QWHCGFSZSA-N
XLogP1.08
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one (CID 125227378) is 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@H]2OCCN(c3ncc(F)cn3)[C@H]2C1.
What is the InChIKey of 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one?
The InChIKey is YMLHEPRENNGITR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21FN4O2/c1-10(2)5-14(21)19-8-12-13(9-19)22-4-3-20(12)15-17-6-11(16)7-18-15/h6-7,10,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one?
1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one has a molecular weight of 308.36 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aR)-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 125227378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).