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

C29H33F5N4O4 — CID 174255445

IUPAC4-[(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
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(O[C@@H]3CCN(CCCC(=O)N(C)C)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C29H33F5N4O4/c1-16-11-20-19(6-7-23-27(20)42-28(40)35-23)26(38(16)15-29(32,33)34)25-21(30)12-18(13-22(25)31)41-17-8-10-37(14-17)9-4-5-24(39)36(2)3/h6-7,12-13,16-17,26H,4-5,8-11,14-15H2,1-3H3,(H,35,40)/t16-,17-,26+/m1/s1
InChIKeyLGBQBFJXVGUMDK-VDYXTEHCSA-N
MW596.60 g/mol
LogP4.62
Rot. Bonds8

About 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

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 (PubChem CID 174255445) has the molecular formula C29H33F5N4O4 and a molecular weight of 596.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID174255445
Molecular FormulaC29H33F5N4O4
Molecular Weight596.60 g/mol
Exact Mass596.24
IUPAC Name4-[(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
SMILESC[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(O[C@@H]3CCN(CCCC(=O)N(C)C)C3)cc2F)N1CC(F)(F)F
InChIInChI=1S/C29H33F5N4O4/c1-16-11-20-19(6-7-23-27(20)42-28(40)35-23)26(38(16)15-29(32,33)34)25-21(30)12-18(13-22(25)31)41-17-8-10-37(14-17)9-4-5-24(39)36(2)3/h6-7,12-13,16-17,26H,4-5,8-11,14-15H2,1-3H3,(H,35,40)/t16-,17-,26+/m1/s1
InChIKeyLGBQBFJXVGUMDK-VDYXTEHCSA-N
XLogP4.62
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(O[C@@H]3CCN(CCCC(=O)N(C)C)C3)cc2F)N1CC(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LGBQBFJXVGUMDK-VDYXTEHCSA-N. The full InChI is InChI=1S/C29H33F5N4O4/c1-16-11-20-19(6-7-23-27(20)42-28(40)35-23)26(38(16)15-29(32,33)34)25-21(30)12-18(13-22(25)31)41-17-8-10-37(14-17)9-4-5-24(39)36(2)3/h6-7,12-13,16-17,26H,4-5,8-11,14-15H2,1-3H3,(H,35,40)/t16-,17-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 596.60 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174255445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).