5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine

C55H71BrF3N9O4 — CID 158289402

About 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine

5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine (PubChem CID 158289402) has the molecular formula C55H71BrF3N9O4 and a molecular weight of 1059.13 g/mol. Its IUPAC name is 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine.

Molecular Properties

• Compound Name: 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine
• PubChem CID: 158289402
• Molecular Formula: C55H71BrF3N9O4
• Molecular Weight: 1059.13 g/mol
• Exact Mass: 1057.48
• IUPAC Name: 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine
• SMILES: C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(F)c3ncccc23)C1.Fc1ccc(Br)c2cccnc12
• InChI: InChI=1S/C20H26FN3O2.C15H18FN3.C11H22N2O2.C9H5BrFN/c1-13-10-14(23-19(25)26-20(2,3)4)12-24(11-13)17-8-7-16(21)18-15(17)6-5-9-22-18;1-10-7-11(17)9-19(8-10)14-5-4-13(16)15-12(14)3-2-6-18-15;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;10-7-3-4-8(11)9-6(7)2-1-5-12-9/h5-9,13-14H,10-12H2,1-4H3,(H,23,25);2-6,10-11H,7-9,17H2,1H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1-5H/t13-,14+;10-,11+;8-,9+;/m000./s1
• InChIKey: GLECWLBFJOTWHS-JVICBBSGSA-N
• XLogP: 11.31
• TPSA: 159.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.13
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine?

The IUPAC name of 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine (CID 158289402) is 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine.

What is the SMILES notation for 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine?

The canonical SMILES for 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine is C[C@@H]1CNC[C@H](NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(F)c3ncccc23)C1.C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2ccc(F)c3ncccc23)C1.Fc1ccc(Br)c2cccnc12.

What is the InChIKey of 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine?

The InChIKey is GLECWLBFJOTWHS-JVICBBSGSA-N. The full InChI is InChI=1S/C20H26FN3O2.C15H18FN3.C11H22N2O2.C9H5BrFN/c1-13-10-14(23-19(25)26-20(2,3)4)12-24(11-13)17-8-7-16(21)18-15(17)6-5-9-22-18;1-10-7-11(17)9-19(8-10)14-5-4-13(16)15-12(14)3-2-6-18-15;1-8-5-9(7-12-6-8)13-10(14)15-11(2,3)4;10-7-3-4-8(11)9-6(7)2-1-5-12-9/h5-9,13-14H,10-12H2,1-4H3,(H,23,25);2-6,10-11H,7-9,17H2,1H3;8-9,12H,5-7H2,1-4H3,(H,13,14);1-5H/t13-,14+;10-,11+;8-,9+;/m000./s1.

What are the key properties of 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine?

5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine has a molecular weight of 1059.13 g/mol, XLogP of 11.31, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-8-fluoroquinoline;tert-butyl N-[(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-yl]carbamate;tert-butyl N-[(3R,5S)-5-methylpiperidin-3-yl]carbamate;(3R,5S)-1-(8-fluoroquinolin-5-yl)-5-methylpiperidin-3-amine is sourced from PubChem (CID 158289402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).