(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

IUPAC(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
InChIInChI=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
InChIKeyJDPRKOGNHMMATF-UHFFFAOYSA-N
MW488.90 g/mol
LogP4.63
Rot. Bonds5

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 CID88567424
Molecular FormulaC23H22ClFN4O5
Molecular Weight488.90 g/mol
Exact Mass488.13
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
InChIInChI=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
InChIKeyJDPRKOGNHMMATF-UHFFFAOYSA-N
XLogP4.63
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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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).