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

C15H21FN4O2 — CID 118739391

IUPAC(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@H]3CN(CC4CCOC4)C[C@H]32)nc1
InChIInChI=1S/C15H21FN4O2/c16-12-5-17-15(18-6-12)20-2-4-22-14-9-19(8-13(14)20)7-11-1-3-21-10-11/h5-6,11,13-14H,1-4,7-10H2/t11?,13-,14+/m1/s1
InChIKeyKALXJZXZULOKGH-WLPIGLKUSA-N
MW308.36 g/mol
LogP0.54
Rot. Bonds3

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

(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 118739391) has the molecular formula C15H21FN4O2 and a molecular weight of 308.36 g/mol. Its IUPAC name is (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID118739391
Molecular FormulaC15H21FN4O2
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESFc1cnc(N2CCO[C@H]3CN(CC4CCOC4)C[C@H]32)nc1
InChIInChI=1S/C15H21FN4O2/c16-12-5-17-15(18-6-12)20-2-4-22-14-9-19(8-13(14)20)7-11-1-3-21-10-11/h5-6,11,13-14H,1-4,7-10H2/t11?,13-,14+/m1/s1
InChIKeyKALXJZXZULOKGH-WLPIGLKUSA-N
XLogP0.54
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 118739391) is (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Fc1cnc(N2CCO[C@H]3CN(CC4CCOC4)C[C@H]32)nc1.
What is the InChIKey of (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is KALXJZXZULOKGH-WLPIGLKUSA-N. The full InChI is InChI=1S/C15H21FN4O2/c16-12-5-17-15(18-6-12)20-2-4-22-14-9-19(8-13(14)20)7-11-1-3-21-10-11/h5-6,11,13-14H,1-4,7-10H2/t11?,13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 308.36 g/mol, XLogP of 0.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(5-fluoropyrimidin-2-yl)-6-(oxolan-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 118739391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).