(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

C27H31F5N4O2 — CID 174255090

IUPAC(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
SMILESCCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2ccc3[nH]c(=O)oc3c2C[C@H]1C
InChIInChI=1S/C27H31F5N4O2/c1-3-27(31,32)14-36-15(2)9-19-18(5-6-22-25(19)38-26(37)34-22)24(36)23-20(29)10-16(11-21(23)30)33-17-12-35(13-17)8-4-7-28/h5-6,10-11,15,17,24,33H,3-4,7-9,12-14H2,1-2H3,(H,34,37)/t15-,24+/m1/s1
InChIKeyLNMVDKBFABTXDG-MYYSRTQBSA-N
MW538.56 g/mol
LogP5.24
Rot. Bonds9

About (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

(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 (PubChem CID 174255090) has the molecular formula C27H31F5N4O2 and a molecular weight of 538.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174255090
Molecular FormulaC27H31F5N4O2
Molecular Weight538.56 g/mol
Exact Mass538.24
IUPAC Name(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
SMILESCCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2ccc3[nH]c(=O)oc3c2C[C@H]1C
InChIInChI=1S/C27H31F5N4O2/c1-3-27(31,32)14-36-15(2)9-19-18(5-6-22-25(19)38-26(37)34-22)24(36)23-20(29)10-16(11-21(23)30)33-17-12-35(13-17)8-4-7-28/h5-6,10-11,15,17,24,33H,3-4,7-9,12-14H2,1-2H3,(H,34,37)/t15-,24+/m1/s1
InChIKeyLNMVDKBFABTXDG-MYYSRTQBSA-N
XLogP5.24
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
3-[(1S)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-difluoropropan-1-ol
CID 175591720
(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
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
3-[(1R,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-5-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121410489
[(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
(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-[4-[(1R)-2-(2,2-difluoro-2-methoxyethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]-1-(3-fluoropropyl)azetidin-3-amine
CID 166847914
[(1S,3R)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 156894826

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(F)(F)CN1[C@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)c2ccc3[nH]c(=O)oc3c2C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is LNMVDKBFABTXDG-MYYSRTQBSA-N. The full InChI is InChI=1S/C27H31F5N4O2/c1-3-27(31,32)14-36-15(2)9-19-18(5-6-22-25(19)38-26(37)34-22)24(36)23-20(29)10-16(11-21(23)30)33-17-12-35(13-17)8-4-7-28/h5-6,10-11,15,17,24,33H,3-4,7-9,12-14H2,1-2H3,(H,34,37)/t15-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 538.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174255090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).