(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

C14H18N2O3 — CID 54673510

IUPAC(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1cc(OC)c2c(c1)C(=O)NC[C@@H]1CNC[C@@H]21
InChIInChI=1S/C14H18N2O3/c1-18-9-3-10-13(12(4-9)19-2)11-7-15-5-8(11)6-16-14(10)17/h3-4,8,11,15H,5-7H2,1-2H3,(H,16,17)/t8-,11+/m0/s1
InChIKeyVYTFXYCAPAOMDG-GZMMTYOYSA-N
MW262.31 g/mol
LogP0.75
Rot. Bonds2

About (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 54673510) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID54673510
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1cc(OC)c2c(c1)C(=O)NC[C@@H]1CNC[C@@H]21
InChIInChI=1S/C14H18N2O3/c1-18-9-3-10-13(12(4-9)19-2)11-7-15-5-8(11)6-16-14(10)17/h3-4,8,11,15H,5-7H2,1-2H3,(H,16,17)/t8-,11+/m0/s1
InChIKeyVYTFXYCAPAOMDG-GZMMTYOYSA-N
XLogP0.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 54673510) is (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is COc1cc(OC)c2c(c1)C(=O)NC[C@@H]1CNC[C@@H]21.
What is the InChIKey of (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is VYTFXYCAPAOMDG-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-18-9-3-10-13(12(4-9)19-2)11-7-15-5-8(11)6-16-14(10)17/h3-4,8,11,15H,5-7H2,1-2H3,(H,16,17)/t8-,11+/m0/s1.
What are the key properties of (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 262.31 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8,10-dimethoxy-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 54673510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).