3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

C13H11Cl2FN4O — CID 169184666

IUPAC3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1c(Cl)ncc2c(N3CC4CCC(C3)O4)nc(Cl)nc12
InChIInChI=1S/C13H11Cl2FN4O/c14-11-9(16)10-8(3-17-11)12(19-13(15)18-10)20-4-6-1-2-7(5-20)21-6/h3,6-7H,1-2,4-5H2
InChIKeyOXBCQTUECSUPDL-UHFFFAOYSA-N
MW329.16 g/mol
LogP2.84
Rot. Bonds1

About 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 169184666) has the molecular formula C13H11Cl2FN4O and a molecular weight of 329.16 g/mol. Its IUPAC name is 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID169184666
Molecular FormulaC13H11Cl2FN4O
Molecular Weight329.16 g/mol
Exact Mass328.03
IUPAC Name3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1c(Cl)ncc2c(N3CC4CCC(C3)O4)nc(Cl)nc12
InChIInChI=1S/C13H11Cl2FN4O/c14-11-9(16)10-8(3-17-11)12(19-13(15)18-10)20-4-6-1-2-7(5-20)21-6/h3,6-7H,1-2,4-5H2
InChIKeyOXBCQTUECSUPDL-UHFFFAOYSA-N
XLogP2.84
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 169184666) is 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane is Fc1c(Cl)ncc2c(N3CC4CCC(C3)O4)nc(Cl)nc12.
What is the InChIKey of 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is OXBCQTUECSUPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2FN4O/c14-11-9(16)10-8(3-17-11)12(19-13(15)18-10)20-4-6-1-2-7(5-20)21-6/h3,6-7H,1-2,4-5H2.
What are the key properties of 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 329.16 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 169184666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).