tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C36H35F2N7O5S — CID 169202306

IUPACtert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c4c(c5c(N6C[C@H]7C[C@@H]6CN7C(=O)OC(C)(C)C)ncnc5c3F)C(CC#N)OC4)c2c1C#N
InChIInChI=1S/C36H35F2N7O5S/c1-35(2,3)49-33(46)43-32-20(12-40)25-19(7-8-22(37)30(25)51-32)24-21-15-48-23(9-10-39)26(21)27-29(28(24)38)41-16-42-31(27)44-13-18-11-17(44)14-45(18)34(47)50-36(4,5)6/h7-8,16-18,23H,9,11,13-15H2,1-6H3,(H,43,46)/t17-,18-,23?/m1/s1
InChIKeyVUSCQJZEGBFLFZ-JGUPTHKFSA-N
MW715.78 g/mol
LogP7.69
Rot. Bonds4

About tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169202306) has the molecular formula C36H35F2N7O5S and a molecular weight of 715.78 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169202306
Molecular FormulaC36H35F2N7O5S
Molecular Weight715.78 g/mol
Exact Mass715.24
IUPAC Nametert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c4c(c5c(N6C[C@H]7C[C@@H]6CN7C(=O)OC(C)(C)C)ncnc5c3F)C(CC#N)OC4)c2c1C#N
InChIInChI=1S/C36H35F2N7O5S/c1-35(2,3)49-33(46)43-32-20(12-40)25-19(7-8-22(37)30(25)51-32)24-21-15-48-23(9-10-39)26(21)27-29(28(24)38)41-16-42-31(27)44-13-18-11-17(44)14-45(18)34(47)50-36(4,5)6/h7-8,16-18,23H,9,11,13-15H2,1-6H3,(H,43,46)/t17-,18-,23?/m1/s1
InChIKeyVUSCQJZEGBFLFZ-JGUPTHKFSA-N
XLogP7.69
TPSA153.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.78
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 166165351
tert-butyl (4R,7S,8R)-12-chloro-13-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-14,17-difluoro-10-methylidene-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
CID 176919803
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 170285630
tert-butyl (1R,5S)-8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-5-fluoro-3-[[1-[[4-fluoro-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 178070418
[3-cyano-4-[3-ethylsulfanyl-5-fluoro-1-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-7-fluoro-1-benzothiophen-2-yl]carbamic acid
CID 174188390
tert-butyl (2R,5S)-4-[6-cyano-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
CID 166489528
tert-butyl 4-[5-chloro-6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-3-(hydroxymethyl)-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3-propylpiperazine-1-carboxylate
CID 170287338
tert-butyl 6-chloro-5-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-fluoro-8-oxa-12,15,16,17-tetrazatetracyclo[8.6.1.02,7.014,17]heptadeca-1(16),2,4,6,14-pentaene-12-carboxylate
CID 170269558
tert-butyl (4R,7R)-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-16-[[(8S)-6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-ethyl-13-fluoro-9-methylidene-11-(trifluoromethyl)-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 176919687
tert-butyl (4R,7S,8S)-11-chloro-12-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-4-ethyl-13-fluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 176939409
tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176824963
tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 178153316

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169202306) is tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c4c(c5c(N6C[C@H]7C[C@@H]6CN7C(=O)OC(C)(C)C)ncnc5c3F)C(CC#N)OC4)c2c1C#N.
What is the InChIKey of tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VUSCQJZEGBFLFZ-JGUPTHKFSA-N. The full InChI is InChI=1S/C36H35F2N7O5S/c1-35(2,3)49-33(46)43-32-20(12-40)25-19(7-8-22(37)30(25)51-32)24-21-15-48-23(9-10-39)26(21)27-29(28(24)38)41-16-42-31(27)44-13-18-11-17(44)14-45(18)34(47)50-36(4,5)6/h7-8,16-18,23H,9,11,13-15H2,1-6H3,(H,43,46)/t17-,18-,23?/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 715.78 g/mol, XLogP of 7.69, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-9-(cyanomethyl)-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).