(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C21H22N2O2 — CID 67167347

IUPAC(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(-c4ccc5c(c4)CCO5)ccc3[C@@H]2C1
InChIInChI=1S/C21H22N2O2/c1-23-11-16-10-22-21(24)18-9-14(2-4-17(18)19(16)12-23)13-3-5-20-15(8-13)6-7-25-20/h2-5,8-9,16,19H,6-7,10-12H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyXHUYKRBJRGLDIX-VQIMIIECSA-N
MW334.42 g/mol
LogP2.68
Rot. Bonds1

About (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67167347) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67167347
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@H]2CNC(=O)c3cc(-c4ccc5c(c4)CCO5)ccc3[C@@H]2C1
InChIInChI=1S/C21H22N2O2/c1-23-11-16-10-22-21(24)18-9-14(2-4-17(18)19(16)12-23)13-3-5-20-15(8-13)6-7-25-20/h2-5,8-9,16,19H,6-7,10-12H2,1H3,(H,22,24)/t16-,19-/m1/s1
InChIKeyXHUYKRBJRGLDIX-VQIMIIECSA-N
XLogP2.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Related Compounds

(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470933
(3aS,10bR)-8-(4-oxo-2,3-dihydrochromen-6-yl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 67167710
(3aR,10bR)-8-cyclopentyl-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821245
(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821123
(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821054
7-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-8-yl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 167925012
(12S,16S)-14-methyl-6-oxa-10,14-diazatetracyclo[8.6.1.05,17.012,16]heptadeca-1(17),2,4-triene
CID 23518413
5-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1H-1,2,4-triazole-3-thione
CID 104601953
(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66821396
tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 123545930
6-(1-oxo-2,3,4,5-tetrahydro-2-benzazepin-7-yl)-3,4-dihydro-2H-chromene-4-carboxylic acid
CID 136569485
ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidine-3-carboxylate
CID 134162421

Frequently Asked Questions

What is the IUPAC name of (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67167347) is (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@H]2CNC(=O)c3cc(-c4ccc5c(c4)CCO5)ccc3[C@@H]2C1.
What is the InChIKey of (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is XHUYKRBJRGLDIX-VQIMIIECSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-23-11-16-10-22-21(24)18-9-14(2-4-17(18)19(16)12-23)13-3-5-20-15(8-13)6-7-25-20/h2-5,8-9,16,19H,6-7,10-12H2,1H3,(H,22,24)/t16-,19-/m1/s1.
What are the key properties of (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 334.42 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67167347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).