[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate

C20H21N2O3S- — CID 137351469

IUPAC[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate
SMILESCN1CC2CNC(=O)c3cc(-c4cccc(CS(=O)[O-])c4)ccc3C2C1
InChIInChI=1S/C20H22N2O3S/c1-22-10-16-9-21-20(23)18-8-15(5-6-17(18)19(16)11-22)14-4-2-3-13(7-14)12-26(24)25/h2-8,16,19H,9-12H2,1H3,(H,21,23)(H,24,25)/p-1
InChIKeyLRHLYZJBPLUXCD-UHFFFAOYSA-M
MW369.47 g/mol
LogP2.12
Rot. Bonds3

About [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate

[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate (PubChem CID 137351469) has the molecular formula C20H21N2O3S- and a molecular weight of 369.47 g/mol. Its IUPAC name is [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate
PubChem CID137351469
Molecular FormulaC20H21N2O3S-
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate
SMILESCN1CC2CNC(=O)c3cc(-c4cccc(CS(=O)[O-])c4)ccc3C2C1
InChIInChI=1S/C20H22N2O3S/c1-22-10-16-9-21-20(23)18-8-15(5-6-17(18)19(16)11-22)14-4-2-3-13(7-14)12-26(24)25/h2-8,16,19H,9-12H2,1H3,(H,21,23)(H,24,25)/p-1
InChIKeyLRHLYZJBPLUXCD-UHFFFAOYSA-M
XLogP2.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate?
The IUPAC name of [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate (CID 137351469) is [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate.
What is the SMILES notation for [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate?
The canonical SMILES for [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate is CN1CC2CNC(=O)c3cc(-c4cccc(CS(=O)[O-])c4)ccc3C2C1.
What is the InChIKey of [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate?
The InChIKey is LRHLYZJBPLUXCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O3S/c1-22-10-16-9-21-20(23)18-8-15(5-6-17(18)19(16)11-22)14-4-2-3-13(7-14)12-26(24)25/h2-8,16,19H,9-12H2,1H3,(H,21,23)(H,24,25)/p-1.
What are the key properties of [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate?
[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate has a molecular weight of 369.47 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate is sourced from PubChem (CID 137351469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).