11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one

C12H13NO2Se — CID 156612535

IUPAC11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one
SMILESO=C1c2ccccc2C2(O)C[Se]CCCN12
InChIInChI=1S/C12H13NO2Se/c14-11-9-4-1-2-5-10(9)12(15)8-16-7-3-6-13(11)12/h1-2,4-5,15H,3,6-8H2
InChIKeyKQRRDAOWFVRCOK-UHFFFAOYSA-N
MW282.20 g/mol
LogP1.23
Rot. Bonds

About 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one

11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one (PubChem CID 156612535) has the molecular formula C12H13NO2Se and a molecular weight of 282.20 g/mol. Its IUPAC name is 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one.

Molecular Properties

Compound Name11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one
PubChem CID156612535
Molecular FormulaC12H13NO2Se
Molecular Weight282.20 g/mol
Exact Mass283.01
IUPAC Name11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one
SMILESO=C1c2ccccc2C2(O)C[Se]CCCN12
InChIInChI=1S/C12H13NO2Se/c14-11-9-4-1-2-5-10(9)12(15)8-16-7-3-6-13(11)12/h1-2,4-5,15H,3,6-8H2
InChIKeyKQRRDAOWFVRCOK-UHFFFAOYSA-N
XLogP1.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one?
The IUPAC name of 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one (CID 156612535) is 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one.
What is the SMILES notation for 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one?
The canonical SMILES for 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one is O=C1c2ccccc2C2(O)C[Se]CCCN12.
What is the InChIKey of 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one?
The InChIKey is KQRRDAOWFVRCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2Se/c14-11-9-4-1-2-5-10(9)12(15)8-16-7-3-6-13(11)12/h1-2,4-5,15H,3,6-8H2.
What are the key properties of 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one?
11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one has a molecular weight of 282.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11b-hydroxy-1,3,4,5-tetrahydro-[1,4]selenazepino[3,4-a]isoindol-7-one is sourced from PubChem (CID 156612535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).