(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one

C13H20N2O2 — CID 18607411

IUPAC(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one
SMILESCCCN1CCC[C@H]2Cc3[nH]c(=O)oc3C[C@@H]21
InChIInChI=1S/C13H20N2O2/c1-2-5-15-6-3-4-9-7-10-12(8-11(9)15)17-13(16)14-10/h9,11H,2-8H2,1H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyMVAAWEBXCCAZEJ-ONGXEEELSA-N
MW236.31 g/mol
LogP1.56
Rot. Bonds2

About (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one

(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one (PubChem CID 18607411) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one
PubChem CID18607411
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one
SMILESCCCN1CCC[C@H]2Cc3[nH]c(=O)oc3C[C@@H]21
InChIInChI=1S/C13H20N2O2/c1-2-5-15-6-3-4-9-7-10-12(8-11(9)15)17-13(16)14-10/h9,11H,2-8H2,1H3,(H,14,16)/t9-,11-/m0/s1
InChIKeyMVAAWEBXCCAZEJ-ONGXEEELSA-N
XLogP1.56
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one?
The IUPAC name of (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one (CID 18607411) is (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one.
What is the SMILES notation for (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one?
The canonical SMILES for (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one is CCCN1CCC[C@H]2Cc3[nH]c(=O)oc3C[C@@H]21.
What is the InChIKey of (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one?
The InChIKey is MVAAWEBXCCAZEJ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-5-15-6-3-4-9-7-10-12(8-11(9)15)17-13(16)14-10/h9,11H,2-8H2,1H3,(H,14,16)/t9-,11-/m0/s1.
What are the key properties of (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one?
(4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one has a molecular weight of 236.31 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-5-propyl-1,4,4a,6,7,8,8a,9-octahydro-[1,3]oxazolo[4,5-g]quinolin-2-one is sourced from PubChem (CID 18607411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).