2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile

C33H32F3N7O2S — CID 169202292

IUPAC2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CNC7)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12
InChIInChI=1S/C33H32F3N7O2S/c34-16-8-33(6-1-7-42(33)12-16)15-45-32-40-29-26(31(41-32)43-17-2-3-18(43)11-39-10-17)21-14-44-13-20(21)25(28(29)36)27-22(35)4-5-23-24(27)19(9-37)30(38)46-23/h4-5,16-18,39H,1-3,6-8,10-15,38H2/t16-,17?,18?,33+/m1/s1
InChIKeyRRQZROBODROVNU-YERWQBLYSA-N
MW647.73 g/mol
LogP5.17
Rot. Bonds5

About 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 169202292) has the molecular formula C33H32F3N7O2S and a molecular weight of 647.73 g/mol. Its IUPAC name is 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID169202292
Molecular FormulaC33H32F3N7O2S
Molecular Weight647.73 g/mol
Exact Mass647.23
IUPAC Name2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CNC7)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12
InChIInChI=1S/C33H32F3N7O2S/c34-16-8-33(6-1-7-42(33)12-16)15-45-32-40-29-26(31(41-32)43-17-2-3-18(43)11-39-10-17)21-14-44-13-20(21)25(28(29)36)27-22(35)4-5-23-24(27)19(9-37)30(38)46-23/h4-5,16-18,39H,1-3,6-8,10-15,38H2/t16-,17?,18?,33+/m1/s1
InChIKeyRRQZROBODROVNU-YERWQBLYSA-N
XLogP5.17
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.73
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 170288150
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
CID 169201989
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-3-[(4,4-difluoro-1-methylpiperidin-3-yl)methoxy]-5-fluoro-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
CID 169202118
2-amino-7-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(oxetan-3-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 170279911
2-amino-4-[1-(3,6-diazabicyclo[3.1.1]heptan-6-yl)-5-fluoro-3-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile
CID 170689562
2-amino-7-fluoro-4-[5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzofuran-3-carbonitrile
CID 169201845
2-amino-7-fluoro-4-[5-fluoro-3-[[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[3-(3-methoxypropyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]thieno[3,2-c]pyridine-3-carbonitrile
CID 169202005
2-amino-5-fluoro-4-[5-fluoro-3-[[2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]-1-[3-[(2R)-2-hydroxypropyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-1-benzothiophene-3-carbonitrile
CID 169201784
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
2-amino-4-[(4R,7R)-4-ethyl-11,13-difluoro-16-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176939320
6-[6-[3-cyano-5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzofuran-4-yl]-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,6-diazabicyclo[3.1.1]heptane-3-carboxylic acid
CID 170167193
2-amino-4-[11-chloro-3-(cyanomethyl)-13-fluoro-16-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-oxa-2,15,17-triazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaen-12-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 175614582

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile (CID 169202292) is 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2ccc(F)c(-c3c4c(c5c(N6C7CCC6CNC7)nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)COC4)c12.
What is the InChIKey of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is RRQZROBODROVNU-YERWQBLYSA-N. The full InChI is InChI=1S/C33H32F3N7O2S/c34-16-8-33(6-1-7-42(33)12-16)15-45-32-40-29-26(31(41-32)43-17-2-3-18(43)11-39-10-17)21-14-44-13-20(21)25(28(29)36)27-22(35)4-5-23-24(27)19(9-37)30(38)46-23/h4-5,16-18,39H,1-3,6-8,10-15,38H2/t16-,17?,18?,33+/m1/s1.
What are the key properties of 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 647.73 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-6-yl]-5-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 169202292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).