2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one

C28H25F3N2O3 — CID 139470820

IUPAC2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCC1CN(c2ccc(-n3ccc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)cc2)CC(C)O1
InChIInChI=1S/C28H25F3N2O3/c1-18-16-32(17-19(2)35-18)21-8-10-22(11-9-21)33-15-14-25-24(4-3-5-26(25)27(33)34)20-6-12-23(13-7-20)36-28(29,30)31/h3-15,18-19H,16-17H2,1-2H3
InChIKeyZIKSTTLWOGHICN-UHFFFAOYSA-N
MW494.51 g/mol
LogP6.17
Rot. Bonds4

About 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one

2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one (PubChem CID 139470820) has the molecular formula C28H25F3N2O3 and a molecular weight of 494.51 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
PubChem CID139470820
Molecular FormulaC28H25F3N2O3
Molecular Weight494.51 g/mol
Exact Mass494.18
IUPAC Name2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one
SMILESCC1CN(c2ccc(-n3ccc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)cc2)CC(C)O1
InChIInChI=1S/C28H25F3N2O3/c1-18-16-32(17-19(2)35-18)21-8-10-22(11-9-21)33-15-14-25-24(4-3-5-26(25)27(33)34)20-6-12-23(13-7-20)36-28(29,30)31/h3-15,18-19H,16-17H2,1-2H3
InChIKeyZIKSTTLWOGHICN-UHFFFAOYSA-N
XLogP6.17
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-methylidenecyclohepta-1,3,6-trien-1-yl]-5-(4-methylphenyl)isoquinolin-1-one
CID 139470702
(2R,6S)-4-[4-[6-fluoro-4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 118407391
2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]morpholine
CID 171714626
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 66723750
(2R)-4-[4-[8-(3,4-dichlorophenyl)-4-methoxyquinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 126518314
6-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-methyl-1-oxoisoquinolin-5-yl]pyridine-3-carbonitrile
CID 118407267
5-methyl-2-(trifluoromethoxy)phenanthridin-6-one
CID 138967804
(2S)-2,6-dimethyl-4-(4-methylphenyl)morpholine
CID 166696094
4-[3-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-4-oxo-1H-quinolin-8-yl]-2-methylbenzonitrile
CID 126518358
1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622478
5-(2-fluorophenyl)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 58016353
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-8-(4-isocyanophenyl)quinoline-4-carboxylate
CID 140791922

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The IUPAC name of 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one (CID 139470820) is 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one.
What is the SMILES notation for 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The canonical SMILES for 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one is CC1CN(c2ccc(-n3ccc4c(-c5ccc(OC(F)(F)F)cc5)cccc4c3=O)cc2)CC(C)O1.
What is the InChIKey of 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
The InChIKey is ZIKSTTLWOGHICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O3/c1-18-16-32(17-19(2)35-18)21-8-10-22(11-9-21)33-15-14-25-24(4-3-5-26(25)27(33)34)20-6-12-23(13-7-20)36-28(29,30)31/h3-15,18-19H,16-17H2,1-2H3.
What are the key properties of 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one?
2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one has a molecular weight of 494.51 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-5-[4-(trifluoromethoxy)phenyl]isoquinolin-1-one is sourced from PubChem (CID 139470820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).