(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

C21H21BrF2N2O2 — CID 165124078

IUPAC(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESCC(C)CN1[C@H](c2c(F)cc(Br)cc2F)c2ccc3[nH]c(=O)oc3c2C[C@H]1C
InChIInChI=1S/C21H21BrF2N2O2/c1-10(2)9-26-11(3)6-14-13(4-5-17-20(14)28-21(27)25-17)19(26)18-15(23)7-12(22)8-16(18)24/h4-5,7-8,10-11,19H,6,9H2,1-3H3,(H,25,27)/t11-,19+/m1/s1
InChIKeyADYFQOWNZHTKPO-WYRIXSBYSA-N
MW451.31 g/mol
LogP5.15
Rot. Bonds3

About (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (PubChem CID 165124078) has the molecular formula C21H21BrF2N2O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.

Molecular Properties

Compound Name(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
PubChem CID165124078
Molecular FormulaC21H21BrF2N2O2
Molecular Weight451.31 g/mol
Exact Mass450.08
IUPAC Name(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
SMILESCC(C)CN1[C@H](c2c(F)cc(Br)cc2F)c2ccc3[nH]c(=O)oc3c2C[C@H]1C
InChIInChI=1S/C21H21BrF2N2O2/c1-10(2)9-26-11(3)6-14-13(4-5-17-20(14)28-21(27)25-17)19(26)18-15(23)7-12(22)8-16(18)24/h4-5,7-8,10-11,19H,6,9H2,1-3H3,(H,25,27)/t11-,19+/m1/s1
InChIKeyADYFQOWNZHTKPO-WYRIXSBYSA-N
XLogP5.15
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one with MolForge

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Related Compounds

(6S,8R)-6-[4-(azetidin-3-ylamino)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 165124102
(6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 170692321
(6S,8R)-7-(2,2-difluorobutyl)-6-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-8-methyl-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 174255090
(8R)-6-[2-fluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]-6-methoxyphenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 174175386
4-[(3R)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenoxy]pyrrolidin-1-yl]-N,N-dimethylbutanamide
CID 174255445
4-[(3S)-3-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenoxy]pyrrolidin-1-yl]-N,N-dimethylbutanamide
CID 174255482
3-[(2R)-2-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenoxy]pyrrolidin-1-yl]-N,N-dimethylbut-2-enamide
CID 165124107
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-5-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 166473229
(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 171743552
3-[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoropropan-1-ol
CID 153378718
(E)-4-[3,5-difluoro-4-[6-fluoro-3-methyl-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]but-3-en-2-one
CID 158777831
2-[[1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol;ethane
CID 153378698

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The IUPAC name of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (CID 165124078) is (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.
What is the SMILES notation for (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The canonical SMILES for (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is CC(C)CN1[C@H](c2c(F)cc(Br)cc2F)c2ccc3[nH]c(=O)oc3c2C[C@H]1C.
What is the InChIKey of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
The InChIKey is ADYFQOWNZHTKPO-WYRIXSBYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O2/c1-10(2)9-26-11(3)6-14-13(4-5-17-20(14)28-21(27)25-17)19(26)18-15(23)7-12(22)8-16(18)24/h4-5,7-8,10-11,19H,6,9H2,1-3H3,(H,25,27)/t11-,19+/m1/s1.
What are the key properties of (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?
(6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one has a molecular weight of 451.31 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R)-6-(4-bromo-2,6-difluorophenyl)-8-methyl-7-(2-methylpropyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is sourced from PubChem (CID 165124078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).