(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

C16H19NO2 — CID 754278

IUPAC(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m0/s1
InChIKeyHARZRCTWABIBKX-UONOGXRCSA-N
MW257.33 g/mol
LogP2.66
Rot. Bonds1

About (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one

(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (PubChem CID 754278) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.

Molecular Properties

Compound Name(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
PubChem CID754278
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
SMILESO=C1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12
InChIInChI=1S/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m0/s1
InChIKeyHARZRCTWABIBKX-UONOGXRCSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The IUPAC name of (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one (CID 754278) is (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one.
What is the SMILES notation for (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The canonical SMILES for (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is O=C1CCN(C(=O)c2ccccc2)[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
The InChIKey is HARZRCTWABIBKX-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-10-11-17(14-9-5-4-8-13(14)15)16(19)12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2/t13-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one?
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one has a molecular weight of 257.33 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one is sourced from PubChem (CID 754278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).