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

C15H19FN6O — CID 125184898

IUPAC(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCn1cc(CN2CCO[C@@H]3CN(c4ncc(F)cn4)C[C@@H]32)cn1
InChIInChI=1S/C15H19FN6O/c1-20-7-11(4-19-20)8-21-2-3-23-14-10-22(9-13(14)21)15-17-5-12(16)6-18-15/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyKSBUOXARUATMJN-UONOGXRCSA-N
MW318.36 g/mol
LogP0.44
Rot. Bonds3

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

(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 125184898) has the molecular formula C15H19FN6O and a molecular weight of 318.36 g/mol. Its IUPAC name is (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID125184898
Molecular FormulaC15H19FN6O
Molecular Weight318.36 g/mol
Exact Mass318.16
IUPAC Name(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCn1cc(CN2CCO[C@@H]3CN(c4ncc(F)cn4)C[C@@H]32)cn1
InChIInChI=1S/C15H19FN6O/c1-20-7-11(4-19-20)8-21-2-3-23-14-10-22(9-13(14)21)15-17-5-12(16)6-18-15/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1
InChIKeyKSBUOXARUATMJN-UONOGXRCSA-N
XLogP0.44
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 125184898) is (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cn1cc(CN2CCO[C@@H]3CN(c4ncc(F)cn4)C[C@@H]32)cn1.
What is the InChIKey of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is KSBUOXARUATMJN-UONOGXRCSA-N. The full InChI is InChI=1S/C15H19FN6O/c1-20-7-11(4-19-20)8-21-2-3-23-14-10-22(9-13(14)21)15-17-5-12(16)6-18-15/h4-7,13-14H,2-3,8-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 318.36 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-(5-fluoropyrimidin-2-yl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 125184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).