7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

C28H26F3N3O2 — CID 23156830

IUPAC7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESCN1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)CC1COCc1ccccc1
InChIInChI=1S/C28H26F3N3O2/c1-33-18-34(15-22(33)17-36-16-19-7-3-2-4-8-19)21-12-11-20-13-26(32-27(35)24(20)14-21)23-9-5-6-10-25(23)28(29,30)31/h2-14,22H,15-18H2,1H3,(H,32,35)
InChIKeyXCAQEZLWQVSMSP-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.51
Rot. Bonds6

About 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one

7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (PubChem CID 23156830) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
PubChem CID23156830
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
SMILESCN1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)CC1COCc1ccccc1
InChIInChI=1S/C28H26F3N3O2/c1-33-18-34(15-22(33)17-36-16-19-7-3-2-4-8-19)21-12-11-20-13-26(32-27(35)24(20)14-21)23-9-5-6-10-25(23)28(29,30)31/h2-14,22H,15-18H2,1H3,(H,32,35)
InChIKeyXCAQEZLWQVSMSP-UHFFFAOYSA-N
XLogP5.51
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl carbonate
CID 86626746
(5R)-5-[2-(2-methoxyethoxy)ethoxymethyl]-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11855766
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl formate
CID 87540052
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
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
[(5R)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-aminopropanoate;hydrochloride
CID 68683451
7-(2-oxo-1-pyridinyl)-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one
CID 11853419
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate
CID 68684178
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate
CID 68682224
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(dimethylamino)propanoate;hydrochloride
CID 68684740
[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl 3-(methylamino)propanoate;hydrochloride
CID 68682223

Frequently Asked Questions

What is the IUPAC name of 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one (CID 23156830) is 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is CN1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)CC1COCc1ccccc1.
What is the InChIKey of 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
The InChIKey is XCAQEZLWQVSMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-33-18-34(15-22(33)17-36-16-19-7-3-2-4-8-19)21-12-11-20-13-26(32-27(35)24(20)14-21)23-9-5-6-10-25(23)28(29,30)31/h2-14,22H,15-18H2,1H3,(H,32,35).
What are the key properties of 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one?
7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one has a molecular weight of 493.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methyl-4-(phenylmethoxymethyl)imidazolidin-1-yl]-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 23156830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).