1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one

C29H30F3NO4 — CID 43948876

IUPAC1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H30F3NO4/c1-4-23(19-9-6-5-7-10-19)28(34)33-14-13-20-15-26(35-2)27(36-3)17-24(20)25(33)18-37-22-12-8-11-21(16-22)29(30,31)32/h5-12,15-17,23,25H,4,13-14,18H2,1-3H3
InChIKeySFZIVINMFOGYBW-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.42
Rot. Bonds8

About 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one

1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one (PubChem CID 43948876) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
PubChem CID43948876
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H30F3NO4/c1-4-23(19-9-6-5-7-10-19)28(34)33-14-13-20-15-26(35-2)27(36-3)17-24(20)25(33)18-37-22-12-8-11-21(16-22)29(30,31)32/h5-12,15-17,23,25H,4,13-14,18H2,1-3H3
InChIKeySFZIVINMFOGYBW-UHFFFAOYSA-N
XLogP6.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[6,7-dimethoxy-2-(2-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 4584217
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4097909
(4-chlorophenyl)-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948884
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 43948870
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 5188043
3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
CID 43948924
(2S)-1-[(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one
CID 92773151
N-(3-chlorophenyl)-6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 44959607
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
1-[(1R)-6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 92772469
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The IUPAC name of 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one (CID 43948876) is 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The canonical SMILES for 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one is CCC(C(=O)N1CCc2cc(OC)c(OC)cc2C1COc1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
The InChIKey is SFZIVINMFOGYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-4-23(19-9-6-5-7-10-19)28(34)33-14-13-20-15-26(35-2)27(36-3)17-24(20)25(33)18-37-22-12-8-11-21(16-22)29(30,31)32/h5-12,15-17,23,25H,4,13-14,18H2,1-3H3.
What are the key properties of 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one?
1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one has a molecular weight of 513.56 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 43948876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).