8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride

C56H64BrClF3N11O4 — CID 158073495

IUPAC8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](F)CN(c2ccc(C#N)c3ncccc23)C1.CC(C)(C)OC(=O)C[C@H]1CNC[C@@H](F)C1.Cl.N#Cc1ccc(Br)c2cccnc12.N#Cc1ccc(N2C[C@H](N)C[C@H](F)C2)c2nccnc12
InChIInChI=1S/C21H24FN3O2.C14H14FN5.C11H20FNO2.C10H5BrN2.ClH/c1-21(2,3)27-19(26)10-14-9-16(22)13-25(12-14)18-7-6-15(11-23)20-17(18)5-4-8-24-20;15-10-5-11(17)8-20(7-10)12-2-1-9(6-16)13-14(12)19-4-3-18-13;1-11(2,3)15-10(14)5-8-4-9(12)7-13-6-8;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;/h4-8,14,16H,9-10,12-13H2,1-3H3;1-4,10-11H,5,7-8,17H2;8-9,13H,4-7H2,1-3H3;1-5H;1H/t14-,16-;10-,11+;8-,9-;;/m000../s1
InChIKeyLSAVGSQMSDUWSK-ZELNEQOESA-N
MW1127.55 g/mol
LogP10.34
Rot. Bonds6

About 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride

8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride (PubChem CID 158073495) has the molecular formula C56H64BrClF3N11O4 and a molecular weight of 1127.55 g/mol. Its IUPAC name is 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Name8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride
PubChem CID158073495
Molecular FormulaC56H64BrClF3N11O4
Molecular Weight1127.55 g/mol
Exact Mass1125.40
IUPAC Name8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](F)CN(c2ccc(C#N)c3ncccc23)C1.CC(C)(C)OC(=O)C[C@H]1CNC[C@@H](F)C1.Cl.N#Cc1ccc(Br)c2cccnc12.N#Cc1ccc(N2C[C@H](N)C[C@H](F)C2)c2nccnc12
InChIInChI=1S/C21H24FN3O2.C14H14FN5.C11H20FNO2.C10H5BrN2.ClH/c1-21(2,3)27-19(26)10-14-9-16(22)13-25(12-14)18-7-6-15(11-23)20-17(18)5-4-8-24-20;15-10-5-11(17)8-20(7-10)12-2-1-9(6-16)13-14(12)19-4-3-18-13;1-11(2,3)15-10(14)5-8-4-9(12)7-13-6-8;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;/h4-8,14,16H,9-10,12-13H2,1-3H3;1-4,10-11H,5,7-8,17H2;8-9,13H,4-7H2,1-3H3;1-5H;1H/t14-,16-;10-,11+;8-,9-;;/m000../s1
InChIKeyLSAVGSQMSDUWSK-ZELNEQOESA-N
XLogP10.34
TPSA220.06 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.55
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride?
The IUPAC name of 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride (CID 158073495) is 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride?
The canonical SMILES for 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride is CC(C)(C)OC(=O)C[C@@H]1C[C@H](F)CN(c2ccc(C#N)c3ncccc23)C1.CC(C)(C)OC(=O)C[C@H]1CNC[C@@H](F)C1.Cl.N#Cc1ccc(Br)c2cccnc12.N#Cc1ccc(N2C[C@H](N)C[C@H](F)C2)c2nccnc12.
What is the InChIKey of 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride?
The InChIKey is LSAVGSQMSDUWSK-ZELNEQOESA-N. The full InChI is InChI=1S/C21H24FN3O2.C14H14FN5.C11H20FNO2.C10H5BrN2.ClH/c1-21(2,3)27-19(26)10-14-9-16(22)13-25(12-14)18-7-6-15(11-23)20-17(18)5-4-8-24-20;15-10-5-11(17)8-20(7-10)12-2-1-9(6-16)13-14(12)19-4-3-18-13;1-11(2,3)15-10(14)5-8-4-9(12)7-13-6-8;11-9-4-3-7(6-12)10-8(9)2-1-5-13-10;/h4-8,14,16H,9-10,12-13H2,1-3H3;1-4,10-11H,5,7-8,17H2;8-9,13H,4-7H2,1-3H3;1-5H;1H/t14-,16-;10-,11+;8-,9-;;/m000../s1.
What are the key properties of 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride?
8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride has a molecular weight of 1127.55 g/mol, XLogP of 10.34, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,5S)-3-amino-5-fluoropiperidin-1-yl]quinoxaline-5-carbonitrile;5-bromoquinoline-8-carbonitrile;tert-butyl 2-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-fluoropiperidin-3-yl]acetate;tert-butyl 2-[(3R,5S)-5-fluoropiperidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 158073495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).