4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one

C18H26N2O4 — CID 3707659

IUPAC4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNC4CONC4=O)C3C=C12
InChIInChI=1S/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21)
InChIKeyPMHYYYFAXYIEIL-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.32
Rot. Bonds3

About 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one

4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one (PubChem CID 3707659) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one.

Molecular Properties

Compound Name4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one
PubChem CID3707659
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one
SMILESCC1CCCC2(C)CC3OC(=O)C(CNC4CONC4=O)C3C=C12
InChIInChI=1S/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21)
InChIKeyPMHYYYFAXYIEIL-UHFFFAOYSA-N
XLogP1.32
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one with MolForge

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Related Compounds

(3S,3aR,5S,8aR,9aR)-3-[[2-(4-fluorophenyl)ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6575573
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(2-morpholin-4-ylethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11874263
(3S,3aS,5R,8aS,9aR)-3-[[[(4S,5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163071986
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[[[(1S)-1-phenylethyl]amino]methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6851168
3-[[2-[di(propan-2-yl)amino]ethylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 4310439
(3R,3aS,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666790
(3S,3aR,5R,8aR,9aS)-3-[[3-(dibutylamino)propylamino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 51666792
(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11872718
(3S,3aR,5S,8aR,9aR)-3-[[[(1S,2R)-2-(furan-2-ylmethyl)cyclohexyl]amino]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 6572854
(3S,3aR,5S,8aR,9aR)-3-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-5,8a-dimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11914194
(3R,3aR,5R,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 11860592
(3R,3aS,5R,8aS,9aR)-5,8a-dimethyl-3-[(pyridin-3-ylmethylamino)methyl]-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 163072094

Frequently Asked Questions

What is the IUPAC name of 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one?
The IUPAC name of 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one (CID 3707659) is 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one.
What is the SMILES notation for 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one?
The canonical SMILES for 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one is CC1CCCC2(C)CC3OC(=O)C(CNC4CONC4=O)C3C=C12.
What is the InChIKey of 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one?
The InChIKey is PMHYYYFAXYIEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one?
4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one has a molecular weight of 334.42 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl)methylamino]-1,2-oxazolidin-3-one is sourced from PubChem (CID 3707659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).