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

C29H31F5N4O4 — CID 165124107

IUPAC3-[(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
SMILESCC(=CC(=O)N(C)C)N1CCC[C@H]1Oc1cc(F)c([C@@H]2c3ccc4[nH]c(=O)oc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1
InChIInChI=1S/C29H31F5N4O4/c1-15-10-19-18(7-8-22-27(19)42-28(40)35-22)26(38(15)14-29(32,33)34)25-20(30)12-17(13-21(25)31)41-24-6-5-9-37(24)16(2)11-23(39)36(3)4/h7-8,11-13,15,24,26H,5-6,9-10,14H2,1-4H3,(H,35,40)/t15-,24-,26+/m1/s1
InChIKeyRGAFSQACNIUJNX-JGJBJIOOSA-N
MW594.58 g/mol
LogP5.09
Rot. Bonds6

About 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

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 (PubChem CID 165124107) has the molecular formula C29H31F5N4O4 and a molecular weight of 594.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID165124107
Molecular FormulaC29H31F5N4O4
Molecular Weight594.58 g/mol
Exact Mass594.23
IUPAC Name3-[(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
SMILESCC(=CC(=O)N(C)C)N1CCC[C@H]1Oc1cc(F)c([C@@H]2c3ccc4[nH]c(=O)oc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1
InChIInChI=1S/C29H31F5N4O4/c1-15-10-19-18(7-8-22-27(19)42-28(40)35-22)26(38(15)14-29(32,33)34)25-20(30)12-17(13-21(25)31)41-24-6-5-9-37(24)16(2)11-23(39)36(3)4/h7-8,11-13,15,24,26H,5-6,9-10,14H2,1-4H3,(H,35,40)/t15-,24-,26+/m1/s1
InChIKeyRGAFSQACNIUJNX-JGJBJIOOSA-N
XLogP5.09
TPSA82.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(E)-4-[[1-[[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]methyl]cyclohexyl]amino]-N,N-dimethylbut-2-enamide
CID 147532032
(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
(6S,8R)-6-[4-(cyclopentylmethoxy)-2,6-difluorophenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 175054290
(E)-4-[2-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]phenoxy]ethylamino]-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 153366274
4-[3,5-difluoro-4-[(6S,8R)-8-methyl-2-oxo-7-(2,2,2-trifluoroethyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-6-yl]phenyl]piperazine-1-carboxylic acid
CID 175326200
tert-butyl 3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]piperidine-1-carboxylate
CID 175049896
(2S)-3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121425644
ethyl 2-[3-[2-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethoxy]propoxy]acetate
CID 138693434
ethyl 2-[5-[3,5-difluoro-4-[(1R,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentoxy]acetate
CID 138693834
(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
(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid
CID 135356442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=CC(=O)N(C)C)N1CCC[C@H]1Oc1cc(F)c([C@@H]2c3ccc4[nH]c(=O)oc4c3C[C@@H](C)N2CC(F)(F)F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is RGAFSQACNIUJNX-JGJBJIOOSA-N. The full InChI is InChI=1S/C29H31F5N4O4/c1-15-10-19-18(7-8-22-27(19)42-28(40)35-22)26(38(15)14-29(32,33)34)25-20(30)12-17(13-21(25)31)41-24-6-5-9-37(24)16(2)11-23(39)36(3)4/h7-8,11-13,15,24,26H,5-6,9-10,14H2,1-4H3,(H,35,40)/t15-,24-,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 594.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165124107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).