3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one

C20H18Cl2N2O2 — CID 99699512

IUPAC3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one
SMILESCN(Cc1cc2ccccc2c(=O)[nH]1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C20H18Cl2N2O2/c1-24(10-13-6-11-4-2-3-5-14(11)20(26)23-13)19-16-7-12(21)8-17(22)15(16)9-18(19)25/h2-8,18-19,25H,9-10H2,1H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyJJCYOORXEQFBRI-RBUKOAKNSA-N
MW389.28 g/mol
LogP3.92
Rot. Bonds3

About 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one

3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one (PubChem CID 99699512) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one
PubChem CID99699512
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one
SMILESCN(Cc1cc2ccccc2c(=O)[nH]1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O
InChIInChI=1S/C20H18Cl2N2O2/c1-24(10-13-6-11-4-2-3-5-14(11)20(26)23-13)19-16-7-12(21)8-17(22)15(16)9-18(19)25/h2-8,18-19,25H,9-10H2,1H3,(H,23,26)/t18-,19+/m0/s1
InChIKeyJJCYOORXEQFBRI-RBUKOAKNSA-N
XLogP3.92
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one (CID 99699512) is 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one is CN(Cc1cc2ccccc2c(=O)[nH]1)[C@@H]1c2cc(Cl)cc(Cl)c2C[C@@H]1O.
What is the InChIKey of 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one?
The InChIKey is JJCYOORXEQFBRI-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-24(10-13-6-11-4-2-3-5-14(11)20(26)23-13)19-16-7-12(21)8-17(22)15(16)9-18(19)25/h2-8,18-19,25H,9-10H2,1H3,(H,23,26)/t18-,19+/m0/s1.
What are the key properties of 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one?
3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one has a molecular weight of 389.28 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S)-4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 99699512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).