(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

C26H29F5N4O3 — CID 174175386

IUPAC(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
SMILESCOc1cc(NC2CN(CCCF)C2)cc(F)c1C1c2ccc3[nH]c(=O)oc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H29F5N4O3/c1-14-8-18-17(4-5-20-24(18)38-25(36)33-20)23(35(14)13-26(29,30)31)22-19(28)9-15(10-21(22)37-2)32-16-11-34(12-16)7-3-6-27/h4-5,9-10,14,16,23,32H,3,6-8,11-13H2,1-2H3,(H,33,36)/t14-,23?/m1/s1
InChIKeyACSBKCQZVYVOPN-PDNQZYNLSA-N
MW540.53 g/mol
LogP4.62
Rot. Bonds8

About (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

(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 (PubChem CID 174175386) has the molecular formula C26H29F5N4O3 and a molecular weight of 540.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174175386
Molecular FormulaC26H29F5N4O3
Molecular Weight540.53 g/mol
Exact Mass540.22
IUPAC Name(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
SMILESCOc1cc(NC2CN(CCCF)C2)cc(F)c1C1c2ccc3[nH]c(=O)oc3c2C[C@@H](C)N1CC(F)(F)F
InChIInChI=1S/C26H29F5N4O3/c1-14-8-18-17(4-5-20-24(18)38-25(36)33-20)23(35(14)13-26(29,30)31)22-19(28)9-15(10-21(22)37-2)32-16-11-34(12-16)7-3-6-27/h4-5,9-10,14,16,23,32H,3,6-8,11-13H2,1-2H3,(H,33,36)/t14-,23?/m1/s1
InChIKeyACSBKCQZVYVOPN-PDNQZYNLSA-N
XLogP4.62
TPSA73.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-(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
[(3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 166807503
N-[3,5-difluoro-4-[(1R,3R)-7-iodo-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166473235
(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-ol
CID 156894836
(3S)-N-[3,5-difluoro-4-[(6S,8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydroimidazo[4,5-f]isoquinolin-6-yl]phenyl]-1-(3-fluoropropyl)pyrrolidin-3-amine
CID 167431762
N-[3-(difluoromethoxy)-4-[(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 171059599
(6S,8R)-6-[5-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 171743532
N-[3,5-difluoro-4-[(1S,3S)-7-fluoro-2-[(2R)-2-fluoro-2-methylbutyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 134544786
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(NC2CN(CCCF)C2)cc(F)c1C1c2ccc3[nH]c(=O)oc3c2C[C@@H](C)N1CC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ACSBKCQZVYVOPN-PDNQZYNLSA-N. The full InChI is InChI=1S/C26H29F5N4O3/c1-14-8-18-17(4-5-20-24(18)38-25(36)33-20)23(35(14)13-26(29,30)31)22-19(28)9-15(10-21(22)37-2)32-16-11-34(12-16)7-3-6-27/h4-5,9-10,14,16,23,32H,3,6-8,11-13H2,1-2H3,(H,33,36)/t14-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.53 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174175386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).