(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one

C13H15NO — CID 56956909

IUPAC(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
SMILESO=C1CC[C@@H]2c3ccccc3CCCN12
InChIInChI=1S/C13H15NO/c15-13-8-7-12-11-6-2-1-4-10(11)5-3-9-14(12)13/h1-2,4,6,12H,3,5,7-9H2/t12-/m1/s1
InChIKeyIKRPHVMTADRJBQ-GFCCVEGCSA-N
MW201.27 g/mol
LogP2.30
Rot. Bonds

About (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one

(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one (PubChem CID 56956909) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one.

Molecular Properties

Compound Name(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
PubChem CID56956909
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
SMILESO=C1CC[C@@H]2c3ccccc3CCCN12
InChIInChI=1S/C13H15NO/c15-13-8-7-12-11-6-2-1-4-10(11)5-3-9-14(12)13/h1-2,4,6,12H,3,5,7-9H2/t12-/m1/s1
InChIKeyIKRPHVMTADRJBQ-GFCCVEGCSA-N
XLogP2.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-[1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)piperidin-4-yl]pyrrolidin-2-one
CID 71865883
1-[1-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperidin-4-yl]pyrrolidin-2-one
CID 96522461
1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one
CID 27914694
1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazolidin-2-one
CID 124578698
(12bS)-2-(cyclohexanecarbonyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 73415932
1-(3-oxo-1,2-dihydroinden-1-yl)pyrrolidin-2-one
CID 11252890
1-azatetracyclo[9.8.0.03,8.012,17]nonadeca-3,5,7,12,14,16-hexaen-2-one
CID 102593110
1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine
CID 122364481
6-fluoro-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 170698036
2,3,4,6,7,11b,12,13-octahydroisoquinolino[2,1-a]quinolin-1-one
CID 23265389

Frequently Asked Questions

What is the IUPAC name of (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The IUPAC name of (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one (CID 56956909) is (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one.
What is the SMILES notation for (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The canonical SMILES for (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one is O=C1CC[C@@H]2c3ccccc3CCCN12.
What is the InChIKey of (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The InChIKey is IKRPHVMTADRJBQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-8-7-12-11-6-2-1-4-10(11)5-3-9-14(12)13/h1-2,4,6,12H,3,5,7-9H2/t12-/m1/s1.
What are the key properties of (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
(11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one has a molecular weight of 201.27 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one is sourced from PubChem (CID 56956909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).