7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol

C20H21FN6O — CID 169299939

About 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol

7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol (PubChem CID 169299939) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol.

Molecular Properties

• Compound Name: 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol
• PubChem CID: 169299939
• Molecular Formula: C20H21FN6O
• Molecular Weight: 380.43 g/mol
• Exact Mass: 380.18
• IUPAC Name: 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol
• SMILES: CN(c1cnc(-c2cc3ncccc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F
• InChI: InChI=1S/C20H21FN6O/c1-27(16-8-12-4-5-14(24-12)19(16)21)18-10-23-20(26-25-18)13-9-15-11(7-17(13)28)3-2-6-22-15/h2-3,6-7,9-10,12,14,16,19,24,28H,4-5,8H2,1H3/t12?,14?,16-,19+/m0/s1
• InChIKey: VTIOBXLBRAAROJ-BWUWDWKUSA-N
• XLogP: 2.46
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.43
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol?

The IUPAC name of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol (CID 169299939) is 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol.

What is the SMILES notation for 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol?

The canonical SMILES for 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol is CN(c1cnc(-c2cc3ncccc3cc2O)nn1)[C@H]1CC2CCC(N2)[C@H]1F.

What is the InChIKey of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol?

The InChIKey is VTIOBXLBRAAROJ-BWUWDWKUSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-27(16-8-12-4-5-14(24-12)19(16)21)18-10-23-20(26-25-18)13-9-15-11(7-17(13)28)3-2-6-22-15/h2-3,6-7,9-10,12,14,16,19,24,28H,4-5,8H2,1H3/t12?,14?,16-,19+/m0/s1.

What are the key properties of 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol?

7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol has a molecular weight of 380.43 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol is sourced from PubChem (CID 169299939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).