(1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C28H24F2N6O2 — CID 166551001

About (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

(1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 166551001) has the molecular formula C28H24F2N6O2 and a molecular weight of 514.54 g/mol. Its IUPAC name is (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• PubChem CID: 166551001
• Molecular Formula: C28H24F2N6O2
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.19
• IUPAC Name: (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• SMILES: C#Cc1c(F)ccc2cncc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CCOCC5)nc4c3F)c12
• InChI: InChI=1S/C28H24F2N6O2/c1-2-19-22(29)6-3-16-11-31-12-20(23(16)19)25-24(30)26-21(13-32-25)27(36-14-17-4-5-18(15-36)38-17)34-28(33-26)35-7-9-37-10-8-35/h1,3,6,11-13,17-18H,4-5,7-10,14-15H2/t17-,18+
• InChIKey: VXLLBCUFDSQORK-HDICACEKSA-N
• XLogP: 3.70
• TPSA: 76.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The IUPAC name of (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 166551001) is (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The canonical SMILES for (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is C#Cc1c(F)ccc2cncc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CCOCC5)nc4c3F)c12.

What is the InChIKey of (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The InChIKey is VXLLBCUFDSQORK-HDICACEKSA-N. The full InChI is InChI=1S/C28H24F2N6O2/c1-2-19-22(29)6-3-16-11-31-12-20(23(16)19)25-24(30)26-21(13-32-25)27(36-14-17-4-5-18(15-36)38-17)34-28(33-26)35-7-9-37-10-8-35/h1,3,6,11-13,17-18H,4-5,7-10,14-15H2/t17-,18+.

What are the key properties of (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

(1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 514.54 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[7-(5-ethynyl-6-fluoroisoquinolin-4-yl)-8-fluoro-2-morpholin-4-ylpyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 166551001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).