(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H22ClFN4O5 — CID 88567424

About (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88567424) has the molecular formula C23H22ClFN4O5 and a molecular weight of 488.90 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 88567424
• Molecular Formula: C23H22ClFN4O5
• Molecular Weight: 488.90 g/mol
• Exact Mass: 488.13
• IUPAC Name: (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(Cl)c1
• InChI: InChI=1S/C23H22ClFN4O5/c1-23(5-6-23)34-22(30)29-8-13-10-31-11-14(9-29)19(13)33-21-18(25)20(27-12-28-21)32-17-4-3-15(26-2)7-16(17)24/h3-4,7,12-14,19H,5-6,8-11H2,1H3
• InChIKey: JDPRKOGNHMMATF-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 87.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.90
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88567424) is (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(Cl)c1.

What is the InChIKey of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is JDPRKOGNHMMATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O5/c1-23(5-6-23)34-22(30)29-8-13-10-31-11-14(9-29)19(13)33-21-18(25)20(27-12-28-21)32-17-4-3-15(26-2)7-16(17)24/h3-4,7,12-14,19H,5-6,8-11H2,1H3.

What are the key properties of (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 488.90 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[6-(2-chloro-4-isocyanophenoxy)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88567424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).