(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

C13H18FN3 — CID 102727531

IUPAC(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1cc(N2CCC[C@H]3CCCC[C@H]32)ncn1
InChIInChI=1S/C13H18FN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h8-11H,1-7H2/t10-,11-/m1/s1
InChIKeyJOCXLJLDIGLRLI-GHMZBOCLSA-N
MW235.31 g/mol
LogP2.77
Rot. Bonds1

About (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline

(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (PubChem CID 102727531) has the molecular formula C13H18FN3 and a molecular weight of 235.31 g/mol. Its IUPAC name is (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.

Molecular Properties

Compound Name(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
PubChem CID102727531
Molecular FormulaC13H18FN3
Molecular Weight235.31 g/mol
Exact Mass235.15
IUPAC Name(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
SMILESFc1cc(N2CCC[C@H]3CCCC[C@H]32)ncn1
InChIInChI=1S/C13H18FN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h8-11H,1-7H2/t10-,11-/m1/s1
InChIKeyJOCXLJLDIGLRLI-GHMZBOCLSA-N
XLogP2.77
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The IUPAC name of (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline (CID 102727531) is (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline.
What is the SMILES notation for (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The canonical SMILES for (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is Fc1cc(N2CCC[C@H]3CCCC[C@H]32)ncn1.
What is the InChIKey of (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
The InChIKey is JOCXLJLDIGLRLI-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18FN3/c14-12-8-13(16-9-15-12)17-7-3-5-10-4-1-2-6-11(10)17/h8-11H,1-7H2/t10-,11-/m1/s1.
What are the key properties of (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline?
(4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline has a molecular weight of 235.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-1-(6-fluoropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline is sourced from PubChem (CID 102727531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).