(6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

C15H17F2NO — CID 67462890

IUPAC(6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@H]2CCC[C@@H](c3ccc(F)c(F)c3)N12
InChIInChI=1S/C15H17F2NO/c16-12-8-7-10(9-13(12)17)14-5-1-3-11-4-2-6-15(19)18(11)14/h7-9,11,14H,1-6H2/t11-,14+/m1/s1
InChIKeyNMIZRQCTWJHHCU-RISCZKNCSA-N
MW265.30 g/mol
LogP3.57
Rot. Bonds1

About (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one

(6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (PubChem CID 67462890) has the molecular formula C15H17F2NO and a molecular weight of 265.30 g/mol. Its IUPAC name is (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.

Molecular Properties

Compound Name(6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
PubChem CID67462890
Molecular FormulaC15H17F2NO
Molecular Weight265.30 g/mol
Exact Mass265.13
IUPAC Name(6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
SMILESO=C1CCC[C@H]2CCC[C@@H](c3ccc(F)c(F)c3)N12
InChIInChI=1S/C15H17F2NO/c16-12-8-7-10(9-13(12)17)14-5-1-3-11-4-2-6-15(19)18(11)14/h7-9,11,14H,1-6H2/t11-,14+/m1/s1
InChIKeyNMIZRQCTWJHHCU-RISCZKNCSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The IUPAC name of (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one (CID 67462890) is (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one.
What is the SMILES notation for (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The canonical SMILES for (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is O=C1CCC[C@H]2CCC[C@@H](c3ccc(F)c(F)c3)N12.
What is the InChIKey of (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
The InChIKey is NMIZRQCTWJHHCU-RISCZKNCSA-N. The full InChI is InChI=1S/C15H17F2NO/c16-12-8-7-10(9-13(12)17)14-5-1-3-11-4-2-6-15(19)18(11)14/h7-9,11,14H,1-6H2/t11-,14+/m1/s1.
What are the key properties of (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one?
(6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one has a molecular weight of 265.30 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9aR)-6-(3,4-difluorophenyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one is sourced from PubChem (CID 67462890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).