(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

C78H97F7N6O8 — CID 157110845

IUPAC(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
SMILESCC(=O)[C@@H](C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.CC(=O)[C@@H](C)CN1CCc2cc(O)ccc2[C@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(O)ccc2[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F
InChIInChI=1S/2C27H35FN2O3.C24H27F5N2O2/c2*1-19(20(2)31)16-30-11-10-22-14-24(32)6-9-26(22)27(30,3)23-4-7-25(8-5-23)33-13-12-29-17-21(15-28)18-29;1-24(28,29)14-31-5-4-16-8-17(32)2-3-19(16)23(31)22-20(26)9-18(10-21(22)27)33-7-6-30-12-15(11-25)13-30/h2*4-9,14,19,21,32H,10-13,15-18H2,1-3H3;2-3,8-10,15,23,32H,4-7,11-14H2,1H3/t19-,27+;19-,27-;23-/m000/s1
InChIKeyAGVGJVALUFOVHU-YCNSHSMDSA-N
MW1379.65 g/mol
LogP12.59
Rot. Bonds26

About (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

(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 (PubChem CID 157110845) has the molecular formula C78H97F7N6O8 and a molecular weight of 1379.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157110845
Molecular FormulaC78H97F7N6O8
Molecular Weight1379.65 g/mol
Exact Mass1378.73
IUPAC Name(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
SMILESCC(=O)[C@@H](C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.CC(=O)[C@@H](C)CN1CCc2cc(O)ccc2[C@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(O)ccc2[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F
InChIInChI=1S/2C27H35FN2O3.C24H27F5N2O2/c2*1-19(20(2)31)16-30-11-10-22-14-24(32)6-9-26(22)27(30,3)23-4-7-25(8-5-23)33-13-12-29-17-21(15-28)18-29;1-24(28,29)14-31-5-4-16-8-17(32)2-3-19(16)23(31)22-20(26)9-18(10-21(22)27)33-7-6-30-12-15(11-25)13-30/h2*4-9,14,19,21,32H,10-13,15-18H2,1-3H3;2-3,8-10,15,23,32H,4-7,11-14H2,1H3/t19-,27+;19-,27-;23-/m000/s1
InChIKeyAGVGJVALUFOVHU-YCNSHSMDSA-N
XLogP12.59
TPSA141.96 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001379.65
LogP ≤ 512.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@H](C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.CC(=O)[C@@H](C)CN1CCc2cc(O)ccc2[C@]1(C)c1ccc(OCCN2CC(CF)C2)cc1.CC(F)(F)CN1CCc2cc(O)ccc2[C@H]1c1c(F)cc(OCCN2CC(CF)C2)cc1F.
What is the InChIKey of (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?
The InChIKey is AGVGJVALUFOVHU-YCNSHSMDSA-N. The full InChI is InChI=1S/2C27H35FN2O3.C24H27F5N2O2/c2*1-19(20(2)31)16-30-11-10-22-14-24(32)6-9-26(22)27(30,3)23-4-7-25(8-5-23)33-13-12-29-17-21(15-28)18-29;1-24(28,29)14-31-5-4-16-8-17(32)2-3-19(16)23(31)22-20(26)9-18(10-21(22)27)33-7-6-30-12-15(11-25)13-30/h2*4-9,14,19,21,32H,10-13,15-18H2,1-3H3;2-3,8-10,15,23,32H,4-7,11-14H2,1H3/t19-,27+;19-,27-;23-/m000/s1.
What are the key properties of (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?
(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 has a molecular weight of 1379.65 g/mol, XLogP of 12.59, 26 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157110845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).