(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C20H22N2O3S — CID 66821129

IUPAC(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CNC(=O)c3cc(-c4ccccc4S(C)(=O)=O)ccc3[C@H]2C1
InChIInChI=1S/C20H22N2O3S/c1-22-11-14-10-21-20(23)17-9-13(7-8-16(17)18(14)12-22)15-5-3-4-6-19(15)26(2,24)25/h3-9,14,18H,10-12H2,1-2H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyHYUGLAYQFPZOTK-KSSFIOAISA-N
MW370.47 g/mol
LogP2.15
Rot. Bonds2

About (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821129) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821129
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CNC(=O)c3cc(-c4ccccc4S(C)(=O)=O)ccc3[C@H]2C1
InChIInChI=1S/C20H22N2O3S/c1-22-11-14-10-21-20(23)17-9-13(7-8-16(17)18(14)12-22)15-5-3-4-6-19(15)26(2,24)25/h3-9,14,18H,10-12H2,1-2H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyHYUGLAYQFPZOTK-KSSFIOAISA-N
XLogP2.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821129) is (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@@H]2CNC(=O)c3cc(-c4ccccc4S(C)(=O)=O)ccc3[C@H]2C1.
What is the InChIKey of (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is HYUGLAYQFPZOTK-KSSFIOAISA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-22-11-14-10-21-20(23)17-9-13(7-8-16(17)18(14)12-22)15-5-3-4-6-19(15)26(2,24)25/h3-9,14,18H,10-12H2,1-2H3,(H,21,23)/t14-,18-/m0/s1.
What are the key properties of (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 370.47 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).