6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one

C19H19NO4S — CID 74962066

IUPAC6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one
SMILESCC1(C)OCC2c3ccccc3C(S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C19H19NO4S/c1-19(2)20-16(12-24-19)14-10-6-7-11-15(14)17(18(20)21)25(22,23)13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3
InChIKeyAMKCEHWZKBDKBU-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.85
Rot. Bonds2

About 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one

6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one (PubChem CID 74962066) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one
PubChem CID74962066
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one
SMILESCC1(C)OCC2c3ccccc3C(S(=O)(=O)c3ccccc3)C(=O)N21
InChIInChI=1S/C19H19NO4S/c1-19(2)20-16(12-24-19)14-10-6-7-11-15(14)17(18(20)21)25(22,23)13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3
InChIKeyAMKCEHWZKBDKBU-UHFFFAOYSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one with MolForge

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Related Compounds

(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
(3S,4S)-4-(benzenesulfonyl)-2-methyl-3-phenyl-1,2-oxazolidine
CID 1486299
(4R)-4-(benzenesulfonyl)-3-[(1R)-1-phenylethyl]-1,3-oxazolidin-2-one
CID 102464759
(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-3-carbaldehyde
CID 71352528
(7aS)-6-(4-chlorophenyl)-3,3-dimethyl-1,7a-dihydroimidazo[1,5-c][1,3]oxazole-5,7-dione
CID 110192020
1-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl](113C)ethylidenechromium
CID 11133153
(3S,7aR)-7a-methyl-3,6-diphenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 11022657
(2S,3aS,7S)-2-(benzenesulfonyl)-3a,5,7-trimethyl-2,3,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyrazin-4-one
CID 10871045
2-[(5R,6R,7R)-2,2,5-trimethyl-8-oxo-3-oxa-1-azabicyclo[4.2.0]octan-7-yl]isoindole-1,3-dione
CID 15232404
(6R,7R,7aS)-6-acetyl-6-(benzenesulfonyl)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3-dimethyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 24749446
(2S,3R,4R)-2-(benzenesulfonyl)-3,4-dihydroxycyclopentan-1-one
CID 101269410

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one?
The IUPAC name of 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one (CID 74962066) is 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one.
What is the SMILES notation for 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one?
The canonical SMILES for 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one is CC1(C)OCC2c3ccccc3C(S(=O)(=O)c3ccccc3)C(=O)N21.
What is the InChIKey of 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one?
The InChIKey is AMKCEHWZKBDKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-19(2)20-16(12-24-19)14-10-6-7-11-15(14)17(18(20)21)25(22,23)13-8-4-3-5-9-13/h3-11,16-17H,12H2,1-2H3.
What are the key properties of 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one?
6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one has a molecular weight of 357.43 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-3,3-dimethyl-6,10b-dihydro-1H-[1,3]oxazolo[4,3-a]isoquinolin-5-one is sourced from PubChem (CID 74962066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).