tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride

C52H59ClF3N9O10S3 — CID 159892217

IUPACtert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc4cncc(F)c34)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]21.O=S(=O)(Cl)c1cccc2cncc(F)c12.O=S(=O)(c1cccc2cncc(F)c12)N1C[C@H]2CN[C@H]2C1
InChIInChI=1S/C19H22FN3O4S.C14H14FN3O2S.C10H18N2O2.C9H5ClFNO2S/c1-19(2,3)27-18(24)23-10-13-9-22(11-15(13)23)28(25,26)16-6-4-5-12-7-21-8-14(20)17(12)16;15-11-6-16-4-9-2-1-3-13(14(9)11)21(19,20)18-7-10-5-17-12(10)8-18;1-10(2,3)14-9(13)12-6-7-4-11-5-8(7)12;10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8/h4-8,13,15H,9-11H2,1-3H3;1-4,6,10,12,17H,5,7-8H2;7-8,11H,4-6H2,1-3H3;1-5H/t13-,15-;10-,12+;7-,8-;/m010./s1
InChIKeyNUWZGFHDQLZKMY-WFZLPFICSA-N
MW1158.74 g/mol
LogP6.71
Rot. Bonds5

About tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride

tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride (PubChem CID 159892217) has the molecular formula C52H59ClF3N9O10S3 and a molecular weight of 1158.74 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride
PubChem CID159892217
Molecular FormulaC52H59ClF3N9O10S3
Molecular Weight1158.74 g/mol
Exact Mass1157.32
IUPAC Nametert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc4cncc(F)c34)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]21.O=S(=O)(Cl)c1cccc2cncc(F)c12.O=S(=O)(c1cccc2cncc(F)c12)N1C[C@H]2CN[C@H]2C1
InChIInChI=1S/C19H22FN3O4S.C14H14FN3O2S.C10H18N2O2.C9H5ClFNO2S/c1-19(2,3)27-18(24)23-10-13-9-22(11-15(13)23)28(25,26)16-6-4-5-12-7-21-8-14(20)17(12)16;15-11-6-16-4-9-2-1-3-13(14(9)11)21(19,20)18-7-10-5-17-12(10)8-18;1-10(2,3)14-9(13)12-6-7-4-11-5-8(7)12;10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8/h4-8,13,15H,9-11H2,1-3H3;1-4,6,10,12,17H,5,7-8H2;7-8,11H,4-6H2,1-3H3;1-5H/t13-,15-;10-,12+;7-,8-;/m010./s1
InChIKeyNUWZGFHDQLZKMY-WFZLPFICSA-N
XLogP6.71
TPSA230.71 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.74
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride with MolForge

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Related Compounds

tert-butyl (4aR,7aR)-6-(4-fluoroisoquinolin-5-yl)sulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118488194
tert-butyl 3-(4-methoxyisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126511219
5-[[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]sulfonyl]-4-methoxyisoquinoline;4-bromoisoquinoline-5-sulfonyl chloride;tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate;tert-butyl (3aS,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 157132454
tert-butyl (3aS,6aS)-5-(4-bromoisoquinolin-5-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126556208
5-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-ylsulfonyl)-4-fluoroisoquinoline
CID 141413494
tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118488208
tert-butyl N-[1-(4-fluoroisoquinolin-5-yl)sulfonylpiperidin-3-yl]carbamate
CID 67242641
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
5-[[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-4-(difluoromethyl)isoquinoline
CID 118488032
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
tert-butyl 4-[4-(difluoromethyl)isoquinolin-5-yl]sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
CID 126511190
tert-butyl (4S)-4-methyl-3-(4-methylisoquinolin-5-yl)sulfonylimidazolidine-1-carboxylate
CID 59684337

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride?
The IUPAC name of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride (CID 159892217) is tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride.
What is the SMILES notation for tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride?
The canonical SMILES for tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride is CC(C)(C)OC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccc4cncc(F)c34)C[C@@H]21.CC(C)(C)OC(=O)N1C[C@@H]2CNC[C@@H]21.O=S(=O)(Cl)c1cccc2cncc(F)c12.O=S(=O)(c1cccc2cncc(F)c12)N1C[C@H]2CN[C@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride?
The InChIKey is NUWZGFHDQLZKMY-WFZLPFICSA-N. The full InChI is InChI=1S/C19H22FN3O4S.C14H14FN3O2S.C10H18N2O2.C9H5ClFNO2S/c1-19(2,3)27-18(24)23-10-13-9-22(11-15(13)23)28(25,26)16-6-4-5-12-7-21-8-14(20)17(12)16;15-11-6-16-4-9-2-1-3-13(14(9)11)21(19,20)18-7-10-5-17-12(10)8-18;1-10(2,3)14-9(13)12-6-7-4-11-5-8(7)12;10-15(13,14)8-3-1-2-6-4-12-5-7(11)9(6)8/h4-8,13,15H,9-11H2,1-3H3;1-4,6,10,12,17H,5,7-8H2;7-8,11H,4-6H2,1-3H3;1-5H/t13-,15-;10-,12+;7-,8-;/m010./s1.
What are the key properties of tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride?
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride has a molecular weight of 1158.74 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;tert-butyl (1R,5R)-3-(4-fluoroisoquinolin-5-yl)sulfonyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate;5-[[(1R,5R)-3,6-diazabicyclo[3.2.0]heptan-3-yl]sulfonyl]-4-fluoroisoquinoline;4-fluoroisoquinoline-5-sulfonyl chloride is sourced from PubChem (CID 159892217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).