7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one

C19H20N2O — CID 126443624

IUPAC7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one
SMILESC[C@@H](c1ccc(-c2ccc3cc[nH]c(=O)c3c2)cc1)N(C)C
InChIInChI=1S/C19H20N2O/c1-13(21(2)3)14-4-6-15(7-5-14)17-9-8-16-10-11-20-19(22)18(16)12-17/h4-13H,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyBHUPUJJFBDRQOE-ZDUSSCGKSA-N
MW292.38 g/mol
LogP3.82
Rot. Bonds3

About 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one

7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one (PubChem CID 126443624) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one
PubChem CID126443624
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one
SMILESC[C@@H](c1ccc(-c2ccc3cc[nH]c(=O)c3c2)cc1)N(C)C
InChIInChI=1S/C19H20N2O/c1-13(21(2)3)14-4-6-15(7-5-14)17-9-8-16-10-11-20-19(22)18(16)12-17/h4-13H,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyBHUPUJJFBDRQOE-ZDUSSCGKSA-N
XLogP3.82
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one (CID 126443624) is 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one is C[C@@H](c1ccc(-c2ccc3cc[nH]c(=O)c3c2)cc1)N(C)C.
What is the InChIKey of 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one?
The InChIKey is BHUPUJJFBDRQOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O/c1-13(21(2)3)14-4-6-15(7-5-14)17-9-8-16-10-11-20-19(22)18(16)12-17/h4-13H,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one?
7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one has a molecular weight of 292.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1S)-1-(dimethylamino)ethyl]phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 126443624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).