(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one

C22H23NO4 — CID 134844482

IUPAC(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)c3ccccc3)CC(=O)N1CCC2
InChIInChI=1S/C22H23NO4/c1-26-18-11-15-9-6-10-23-20(24)13-17(21(23)16(15)12-19(18)27-2)22(25)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,21H,6,9-10,13H2,1-2H3/t17-,21+/m0/s1
InChIKeyQWQPUISKFIIEDH-LAUBAEHRSA-N
MW365.43 g/mol
LogP3.42
Rot. Bonds4

About (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one

(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one (PubChem CID 134844482) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one.

Molecular Properties

Compound Name(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
PubChem CID134844482
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)c3ccccc3)CC(=O)N1CCC2
InChIInChI=1S/C22H23NO4/c1-26-18-11-15-9-6-10-23-20(24)13-17(21(23)16(15)12-19(18)27-2)22(25)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,21H,6,9-10,13H2,1-2H3/t17-,21+/m0/s1
InChIKeyQWQPUISKFIIEDH-LAUBAEHRSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The IUPAC name of (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one (CID 134844482) is (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one.
What is the SMILES notation for (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The canonical SMILES for (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one is COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)c3ccccc3)CC(=O)N1CCC2.
What is the InChIKey of (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
The InChIKey is QWQPUISKFIIEDH-LAUBAEHRSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-18-11-15-9-6-10-23-20(24)13-17(21(23)16(15)12-19(18)27-2)22(25)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,21H,6,9-10,13H2,1-2H3/t17-,21+/m0/s1.
What are the key properties of (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one?
(1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one has a molecular weight of 365.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11bS)-1-benzoyl-9,10-dimethoxy-1,2,5,6,7,11b-hexahydropyrrolo[2,1-a][2]benzazepin-3-one is sourced from PubChem (CID 134844482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).