(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C12H13NO2 — CID 69061312

IUPAC(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESO=C1c2ccccc2OC[C@H]2CCCN12
InChIInChI=1S/C12H13NO2/c14-12-10-5-1-2-6-11(10)15-8-9-4-3-7-13(9)12/h1-2,5-6,9H,3-4,7-8H2/t9-/m1/s1
InChIKeyUWRIUQGPFHZNOG-SECBINFHSA-N
MW203.24 g/mol
LogP1.68
Rot. Bonds

About (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 69061312) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID69061312
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESO=C1c2ccccc2OC[C@H]2CCCN12
InChIInChI=1S/C12H13NO2/c14-12-10-5-1-2-6-11(10)15-8-9-4-3-7-13(9)12/h1-2,5-6,9H,3-4,7-8H2/t9-/m1/s1
InChIKeyUWRIUQGPFHZNOG-SECBINFHSA-N
XLogP1.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 69061312) is (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is O=C1c2ccccc2OC[C@H]2CCCN12.
What is the InChIKey of (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is UWRIUQGPFHZNOG-SECBINFHSA-N. The full InChI is InChI=1S/C12H13NO2/c14-12-10-5-1-2-6-11(10)15-8-9-4-3-7-13(9)12/h1-2,5-6,9H,3-4,7-8H2/t9-/m1/s1.
What are the key properties of (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 203.24 g/mol, XLogP of 1.68, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 69061312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).