(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C14H20FN5O2 — CID 97402663

IUPAC(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN(C)CCN1C(=O)CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]21
InChIInChI=1S/C14H20FN5O2/c1-18(2)3-4-20-11-7-19(8-12(11)22-9-13(20)21)14-16-5-10(15)6-17-14/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyWAORPJQKNNCRNR-VXGBXAGGSA-N
MW309.35 g/mol
LogP-0.41
Rot. Bonds4

About (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402663) has the molecular formula C14H20FN5O2 and a molecular weight of 309.35 g/mol. Its IUPAC name is (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402663
Molecular FormulaC14H20FN5O2
Molecular Weight309.35 g/mol
Exact Mass309.16
IUPAC Name(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCN(C)CCN1C(=O)CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]21
InChIInChI=1S/C14H20FN5O2/c1-18(2)3-4-20-11-7-19(8-12(11)22-9-13(20)21)14-16-5-10(15)6-17-14/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1
InChIKeyWAORPJQKNNCRNR-VXGBXAGGSA-N
XLogP-0.41
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402663) is (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is CN(C)CCN1C(=O)CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]21.
What is the InChIKey of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is WAORPJQKNNCRNR-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H20FN5O2/c1-18(2)3-4-20-11-7-19(8-12(11)22-9-13(20)21)14-16-5-10(15)6-17-14/h5-6,11-12H,3-4,7-9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 309.35 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-[2-(dimethylamino)ethyl]-6-(5-fluoropyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).