(5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one

C20H21NO2 — CID 102200400

IUPAC(5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one
SMILESCC[C@@H](CO)[C@@H]1CN2C(=O)c3ccccc3[C@@H]2c2ccccc21
InChIInChI=1S/C20H21NO2/c1-2-13(12-22)18-11-21-19(15-8-4-3-7-14(15)18)16-9-5-6-10-17(16)20(21)23/h3-10,13,18-19,22H,2,11-12H2,1H3/t13-,18-,19-/m0/s1
InChIKeyFOKUHVOYZCFEIK-AGRHKRQWSA-N
MW307.39 g/mol
LogP3.35
Rot. Bonds3

About (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one

(5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one (PubChem CID 102200400) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one.

Molecular Properties

Compound Name(5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one
PubChem CID102200400
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one
SMILESCC[C@@H](CO)[C@@H]1CN2C(=O)c3ccccc3[C@@H]2c2ccccc21
InChIInChI=1S/C20H21NO2/c1-2-13(12-22)18-11-21-19(15-8-4-3-7-14(15)18)16-9-5-6-10-17(16)20(21)23/h3-10,13,18-19,22H,2,11-12H2,1H3/t13-,18-,19-/m0/s1
InChIKeyFOKUHVOYZCFEIK-AGRHKRQWSA-N
XLogP3.35
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one?
The IUPAC name of (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one (CID 102200400) is (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one.
What is the SMILES notation for (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one?
The canonical SMILES for (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one is CC[C@@H](CO)[C@@H]1CN2C(=O)c3ccccc3[C@@H]2c2ccccc21.
What is the InChIKey of (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one?
The InChIKey is FOKUHVOYZCFEIK-AGRHKRQWSA-N. The full InChI is InChI=1S/C20H21NO2/c1-2-13(12-22)18-11-21-19(15-8-4-3-7-14(15)18)16-9-5-6-10-17(16)20(21)23/h3-10,13,18-19,22H,2,11-12H2,1H3/t13-,18-,19-/m0/s1.
What are the key properties of (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one?
(5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one has a molecular weight of 307.39 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,12bS)-5-[(2R)-1-hydroxybutan-2-yl]-6,12b-dihydro-5H-isoindolo[1,2-a]isoquinolin-8-one is sourced from PubChem (CID 102200400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).