3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde

C23H20F2N4O2 — CID 118867994

IUPAC3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1C2CCC1(c1cc(F)ccc1-c1ncccn1)CC2COc1ccc(F)cn1
InChIInChI=1S/C23H20F2N4O2/c24-16-2-4-18(22-26-8-1-9-27-22)19(10-16)23-7-6-20(29(23)14-30)15(11-23)13-31-21-5-3-17(25)12-28-21/h1-5,8-10,12,14-15,20H,6-7,11,13H2
InChIKeyBOUKUQSAETYXJR-UHFFFAOYSA-N
MW422.44 g/mol
LogP3.73
Rot. Bonds6

About 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde

3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (PubChem CID 118867994) has the molecular formula C23H20F2N4O2 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.

Molecular Properties

Compound Name3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
PubChem CID118867994
Molecular FormulaC23H20F2N4O2
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
SMILESO=CN1C2CCC1(c1cc(F)ccc1-c1ncccn1)CC2COc1ccc(F)cn1
InChIInChI=1S/C23H20F2N4O2/c24-16-2-4-18(22-26-8-1-9-27-22)19(10-16)23-7-6-20(29(23)14-30)15(11-23)13-31-21-5-3-17(25)12-28-21/h1-5,8-10,12,14-15,20H,6-7,11,13H2
InChIKeyBOUKUQSAETYXJR-UHFFFAOYSA-N
XLogP3.73
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The IUPAC name of 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde (CID 118867994) is 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde.
What is the SMILES notation for 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The canonical SMILES for 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is O=CN1C2CCC1(c1cc(F)ccc1-c1ncccn1)CC2COc1ccc(F)cn1.
What is the InChIKey of 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
The InChIKey is BOUKUQSAETYXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O2/c24-16-2-4-18(22-26-8-1-9-27-22)19(10-16)23-7-6-20(29(23)14-30)15(11-23)13-31-21-5-3-17(25)12-28-21/h1-5,8-10,12,14-15,20H,6-7,11,13H2.
What are the key properties of 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde?
3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde has a molecular weight of 422.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-pyridinyl)oxymethyl]-1-(5-fluoro-2-pyrimidin-2-ylphenyl)-7-azabicyclo[2.2.1]heptane-7-carbaldehyde is sourced from PubChem (CID 118867994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).