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

C12H14N2O — CID 67470963

IUPAC(3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one
SMILESO=C1NCc2ccccc2C2CNC[C@@H]12
InChIInChI=1S/C12H14N2O/c15-12-11-7-13-6-10(11)9-4-2-1-3-8(9)5-14-12/h1-4,10-11,13H,5-7H2,(H,14,15)/t10?,11-/m1/s1
InChIKeyXEEZHFXVAVHHRI-RRKGBCIJSA-N
MW202.26 g/mol
LogP0.62
Rot. Bonds

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

(3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one (PubChem CID 67470963) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one.

Molecular Properties

Compound Name(3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one
PubChem CID67470963
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one
SMILESO=C1NCc2ccccc2C2CNC[C@@H]12
InChIInChI=1S/C12H14N2O/c15-12-11-7-13-6-10(11)9-4-2-1-3-8(9)5-14-12/h1-4,10-11,13H,5-7H2,(H,14,15)/t10?,11-/m1/s1
InChIKeyXEEZHFXVAVHHRI-RRKGBCIJSA-N
XLogP0.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one?
The IUPAC name of (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one (CID 67470963) is (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one.
What is the SMILES notation for (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one?
The canonical SMILES for (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one is O=C1NCc2ccccc2C2CNC[C@@H]12.
What is the InChIKey of (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one?
The InChIKey is XEEZHFXVAVHHRI-RRKGBCIJSA-N. The full InChI is InChI=1S/C12H14N2O/c15-12-11-7-13-6-10(11)9-4-2-1-3-8(9)5-14-12/h1-4,10-11,13H,5-7H2,(H,14,15)/t10?,11-/m1/s1.
What are the key properties of (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one?
(3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one has a molecular weight of 202.26 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2,3,3a,5,6,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-4-one is sourced from PubChem (CID 67470963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).