4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C27H21FN8O3 — CID 176714346

About 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176714346) has the molecular formula C27H21FN8O3 and a molecular weight of 524.52 g/mol. Its IUPAC name is 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176714346
• Molecular Formula: C27H21FN8O3
• Molecular Weight: 524.52 g/mol
• Exact Mass: 524.17
• IUPAC Name: 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cn(-c4nc(Oc5ccon5)nc(N5C[C@H]6CC[C@@H](C5)N6)n4)cn3)c12
• InChI: InChI=1S/C27H21FN8O3/c1-2-19-21(28)6-3-15-9-18(37)10-20(24(15)19)22-13-36(14-29-22)26-31-25(35-11-16-4-5-17(12-35)30-16)32-27(33-26)39-23-7-8-38-34-23/h1,3,6-10,13-14,16-17,30,37H,4-5,11-12H2/t16-,17+
• InChIKey: XNCRIZLARXPFKN-CALCHBBNSA-N
• XLogP: 3.42
• TPSA: 127.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176714346) is 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cn(-c4nc(Oc5ccon5)nc(N5C[C@H]6CC[C@@H](C5)N6)n4)cn3)c12.

What is the InChIKey of 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is XNCRIZLARXPFKN-CALCHBBNSA-N. The full InChI is InChI=1S/C27H21FN8O3/c1-2-19-21(28)6-3-15-9-18(37)10-20(24(15)19)22-13-36(14-29-22)26-31-25(35-11-16-4-5-17(12-35)30-16)32-27(33-26)39-23-7-8-38-34-23/h1,3,6-10,13-14,16-17,30,37H,4-5,11-12H2/t16-,17+.

What are the key properties of 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 524.52 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6-(1,2-oxazol-3-yloxy)-1,3,5-triazin-2-yl]imidazol-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176714346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).