(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid

C23H23F3N2O4 — CID 66810758

IUPAC(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
SMILESCOCC(C)(C)CN(C(=O)O)c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C23H23F3N2O4/c1-22(2,13-32-3)12-28(21(30)31)15-9-8-14-10-19(27-20(29)17(14)11-15)16-6-4-5-7-18(16)23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyDSSMGGAXNRLRBE-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.37
Rot. Bonds6

About (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid

(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid (PubChem CID 66810758) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid.

Molecular Properties

Compound Name(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
PubChem CID66810758
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
SMILESCOCC(C)(C)CN(C(=O)O)c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C23H23F3N2O4/c1-22(2,13-32-3)12-28(21(30)31)15-9-8-14-10-19(27-20(29)17(14)11-15)16-6-4-5-7-18(16)23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyDSSMGGAXNRLRBE-UHFFFAOYSA-N
XLogP5.37
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
CID 66810813
7-[2-hydroxyethyl(methyl)amino]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 58941639
N-(1,3-dihydroxypropan-2-yl)-N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamate
CID 152758668
methyl 2-hydroxy-3-[[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]amino]propanoate
CID 58941655
N-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]benzamide
CID 23156815
(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855766
7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 11853419
[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl-[(2R,3S)-2,3,4-trihydroxybutyl]carbamic acid
CID 68685944
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 90756941
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl carbonate
CID 91499617
[(2R,4R)-5-oxo-4-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]pyrrolidin-2-yl]methyl 2-(dimethylamino)acetate
CID 141261753
(2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride
CID 68687521

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?
The IUPAC name of (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid (CID 66810758) is (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid.
What is the SMILES notation for (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?
The canonical SMILES for (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid is COCC(C)(C)CN(C(=O)O)c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?
The InChIKey is DSSMGGAXNRLRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-22(2,13-32-3)12-28(21(30)31)15-9-8-14-10-19(27-20(29)17(14)11-15)16-6-4-5-7-18(16)23(24,25)26/h4-11H,12-13H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?
(3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid has a molecular weight of 448.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-2,2-dimethylpropyl)-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid is sourced from PubChem (CID 66810758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).