5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C19H20N2O — CID 66821236

IUPAC5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCc1ccc(N2CC3CNCC3c3ccccc3C2=O)cc1
InChIInChI=1S/C19H20N2O/c1-13-6-8-15(9-7-13)21-12-14-10-20-11-18(14)16-4-2-3-5-17(16)19(21)22/h2-9,14,18,20H,10-12H2,1H3
InChIKeyMUJNXRISJQMNAP-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.96
Rot. Bonds1

About 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821236) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821236
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCc1ccc(N2CC3CNCC3c3ccccc3C2=O)cc1
InChIInChI=1S/C19H20N2O/c1-13-6-8-15(9-7-13)21-12-14-10-20-11-18(14)16-4-2-3-5-17(16)19(21)22/h2-9,14,18,20H,10-12H2,1H3
InChIKeyMUJNXRISJQMNAP-UHFFFAOYSA-N
XLogP2.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
CID 67168432
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
4-propan-2-yl-2,3,3a,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5-one
CID 90800811
(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167266
(3aS)-5-(4-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 175383255
3-ethenyl-2-(4-methylphenyl)-3H-isoindol-1-one
CID 141288135
2-(4-methylphenyl)-3-(3-oxo-1,2-dihydroinden-2-yl)-3H-isoindol-1-one
CID 132597816
(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
CID 135297088
(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one
CID 118214307
2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099
1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
CID 66819083
2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxamide
CID 11644682

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821236) is 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is Cc1ccc(N2CC3CNCC3c3ccccc3C2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is MUJNXRISJQMNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-13-6-8-15(9-7-13)21-12-14-10-20-11-18(14)16-4-2-3-5-17(16)19(21)22/h2-9,14,18,20H,10-12H2,1H3.
What are the key properties of 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 292.38 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).