2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C24H29F3N2O3 — CID 145380067

IUPAC2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOCC(F)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C24H29F3N2O3/c25-12-17-13-28(14-17)9-10-32-21-4-1-18(2-5-21)23-22-6-3-20(31)11-19(22)7-8-29(23)15-24(26,27)16-30/h1-6,11,17,23,30-31H,7-10,12-16H2
InChIKeyNMEXVAPDCBYVTC-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.25
Rot. Bonds9

About 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 145380067) has the molecular formula C24H29F3N2O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID145380067
Molecular FormulaC24H29F3N2O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOCC(F)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1
InChIInChI=1S/C24H29F3N2O3/c25-12-17-13-28(14-17)9-10-32-21-4-1-18(2-5-21)23-22-6-3-20(31)11-19(22)7-8-29(23)15-24(26,27)16-30/h1-6,11,17,23,30-31H,7-10,12-16H2
InChIKeyNMEXVAPDCBYVTC-UHFFFAOYSA-N
XLogP3.25
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-1,3,4,5-tetrahydro-2-benzazepin-7-ol
CID 134501688
(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 161456411
[(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;[(1R)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-yl]methanol;(1S)-2-(2,2-difluoropropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(1H-pyrazol-5-yl)-3,4-dihydro-1H-isoquinoline
CID 158788173
4-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxybutanamide
CID 166635512
1-[(1R,3R)-2-(2,2-difluoro-3-tritiooxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
CID 140870607
8-[4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]-N-hydroxyoctanamide
CID 166630229
2-fluoro-1-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-2-methylpropan-1-one
CID 134502034
(1S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol;(3S)-4-[(1R)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-3-methylbutan-2-one;(3S)-4-[(1S)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-2-yl]-3-methylbutan-2-one
CID 157110845
1-[4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-piperidin-1-ylethanone
CID 175548154
cyclohexyl-[6-hydroxy-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 18172467
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
(3R,4S)-4-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-thiochromen-7-ol
CID 171512176

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 145380067) is 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is OCC(F)(F)CN1CCc2cc(O)ccc2C1c1ccc(OCCN2CC(CF)C2)cc1.
What is the InChIKey of 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is NMEXVAPDCBYVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O3/c25-12-17-13-28(14-17)9-10-32-21-4-1-18(2-5-21)23-22-6-3-20(31)11-19(22)7-8-29(23)15-24(26,27)16-30/h1-6,11,17,23,30-31H,7-10,12-16H2.
What are the key properties of 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 450.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-3-hydroxypropyl)-1-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 145380067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).