[(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C13H18FN3O3 — CID 172896244

IUPAC[(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCOc1nc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ncc1F
InChIInChI=1S/C13H18FN3O3/c1-19-12-9(14)6-15-13(16-12)17-2-3-20-11-5-8(7-18)4-10(11)17/h6,8,10-11,18H,2-5,7H2,1H3/t8-,10+,11+/m1/s1
InChIKeyULVBJEQDUGACHO-MIMYLULJSA-N
MW283.30 g/mol
LogP0.60
Rot. Bonds3

About [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172896244) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172896244
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name[(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESCOc1nc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ncc1F
InChIInChI=1S/C13H18FN3O3/c1-19-12-9(14)6-15-13(16-12)17-2-3-20-11-5-8(7-18)4-10(11)17/h6,8,10-11,18H,2-5,7H2,1H3/t8-,10+,11+/m1/s1
InChIKeyULVBJEQDUGACHO-MIMYLULJSA-N
XLogP0.60
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

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Related Compounds

[rel-(3aS,7aR)-2-(5-fluoro-4-methoxy-2-pyrimidinyl)hexahydropyrano[3,4-c]pyrrol-3a(4H)-yl]methanol
CID 154811334
[(4aS,6R)-4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154817733
[(4aS,6R)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154821017
{rel-(4aS,6R,7aS)-4-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]octahydrocyclopenta[b][1,4]oxazin-6-yl}methanol
CID 172897029
4-(6-methoxypyrimidin-4-yl)-6-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 134078321
[(4aS,6R)-4-(5-methylpyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154823258
[rel-(4aS,6R,7aS)-4-(5-methyl-2-pyrimidinyl)octahydrocyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172897080

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172896244) is [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is COc1nc(N2CCO[C@H]3C[C@H](CO)C[C@@H]32)ncc1F.
What is the InChIKey of [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is ULVBJEQDUGACHO-MIMYLULJSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-19-12-9(14)6-15-13(16-12)17-2-3-20-11-5-8(7-18)4-10(11)17/h6,8,10-11,18H,2-5,7H2,1H3/t8-,10+,11+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 283.30 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-(5-fluoro-4-methoxypyrimidin-2-yl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172896244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).