(1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one

C28H24N2O5S — CID 124857240

IUPAC(1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
SMILESCS[C@]12c3ccccc3CCN1C(=O)[C@@H]2N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O5S/c1-36-28-20-10-6-5-7-17(20)13-14-29(28)27(32)25(28)30-23(18-11-12-21-22(15-18)34-16-33-21)24(26(30)31)35-19-8-3-2-4-9-19/h2-12,15,23-25H,13-14,16H2,1H3/t23-,24+,25-,28-/m0/s1
InChIKeyBCAXYFZAWLBROD-GIBNYFNHSA-N
MW500.58 g/mol
LogP3.73
Rot. Bonds5

About (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one

(1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one (PubChem CID 124857240) has the molecular formula C28H24N2O5S and a molecular weight of 500.58 g/mol. Its IUPAC name is (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name(1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
PubChem CID124857240
Molecular FormulaC28H24N2O5S
Molecular Weight500.58 g/mol
Exact Mass500.14
IUPAC Name(1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one
SMILESCS[C@]12c3ccccc3CCN1C(=O)[C@@H]2N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C28H24N2O5S/c1-36-28-20-10-6-5-7-17(20)13-14-29(28)27(32)25(28)30-23(18-11-12-21-22(15-18)34-16-33-21)24(26(30)31)35-19-8-3-2-4-9-19/h2-12,15,23-25H,13-14,16H2,1H3/t23-,24+,25-,28-/m0/s1
InChIKeyBCAXYFZAWLBROD-GIBNYFNHSA-N
XLogP3.73
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one with MolForge

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylhydrazinyl)-3-phenoxyazetidin-2-one
CID 102056068
4-(1,3-benzodioxol-5-yl)-1-cyclopentyl-3-(4-methoxyphenoxy)azetidin-2-one
CID 4916209
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-phenoxyazetidin-2-one
CID 621192
4-(1,3-benzodioxol-5-yl)-1-(3-chlorophenyl)-3-(4-methoxyphenoxy)azetidin-2-one
CID 2942982
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methylphenoxy)azetidin-2-one
CID 2201304
4-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenoxy)-1-(oxolan-2-ylmethyl)azetidin-2-one
CID 4915862
(3S,4R)-4-(1,3-benzodioxol-5-yl)-3-(2-methylphenoxy)-1-[3-(trifluoromethyl)phenyl]azetidin-2-one
CID 1046154
(3S,4R,10aR)-3-(1,3-benzodioxol-5-yl)-4-methoxy-2,3,4,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepin-5-one
CID 101351226
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 69417133
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 4839443

Frequently Asked Questions

What is the IUPAC name of (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
The IUPAC name of (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one (CID 124857240) is (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one.
What is the SMILES notation for (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
The canonical SMILES for (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one is CS[C@]12c3ccccc3CCN1C(=O)[C@@H]2N1C(=O)[C@H](Oc2ccccc2)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
The InChIKey is BCAXYFZAWLBROD-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H24N2O5S/c1-36-28-20-10-6-5-7-17(20)13-14-29(28)27(32)25(28)30-23(18-11-12-21-22(15-18)34-16-33-21)24(26(30)31)35-19-8-3-2-4-9-19/h2-12,15,23-25H,13-14,16H2,1H3/t23-,24+,25-,28-/m0/s1.
What are the key properties of (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one?
(1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one has a molecular weight of 500.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9bS)-1-[(2S,3R)-2-(1,3-benzodioxol-5-yl)-4-oxo-3-phenoxyazetidin-1-yl]-9b-methylsulfanyl-4,5-dihydro-1H-azeto[2,1-a]isoquinolin-2-one is sourced from PubChem (CID 124857240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).