5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol

C21H21F2N5O — CID 167367850

About 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol

5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol (PubChem CID 167367850) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol.

Molecular Properties

• Compound Name: 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol
• PubChem CID: 167367850
• Molecular Formula: C21H21F2N5O
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.17
• IUPAC Name: 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol
• SMILES: CN(c1cnc(-c2cc(F)c3ccncc3c2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F
• InChI: InChI=1S/C21H21F2N5O/c1-28(18-6-11-2-3-16(27-11)20(18)23)19-10-25-17(9-26-19)13-7-15(22)12-4-5-24-8-14(12)21(13)29/h4-5,7-11,16,18,20,27,29H,2-3,6H2,1H3/t11?,16?,18-,20+/m0/s1
• InChIKey: ZDZFPGIMXVRLLK-VFLBIHCQSA-N
• XLogP: 3.20
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol?

The IUPAC name of 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol (CID 167367850) is 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol.

What is the SMILES notation for 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol?

The canonical SMILES for 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol is CN(c1cnc(-c2cc(F)c3ccncc3c2O)cn1)[C@H]1CC2CCC(N2)[C@H]1F.

What is the InChIKey of 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol?

The InChIKey is ZDZFPGIMXVRLLK-VFLBIHCQSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-28(18-6-11-2-3-16(27-11)20(18)23)19-10-25-17(9-26-19)13-7-15(22)12-4-5-24-8-14(12)21(13)29/h4-5,7-11,16,18,20,27,29H,2-3,6H2,1H3/t11?,16?,18-,20+/m0/s1.

What are the key properties of 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol?

5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol has a molecular weight of 397.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-7-[5-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-8-ol is sourced from PubChem (CID 167367850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).