4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane

C12H11Cl2FN4O — CID 166139905

IUPAC4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESFc1c(Cl)ncc2c(N3CCCOCC3)nc(Cl)nc12
InChIInChI=1S/C12H11Cl2FN4O/c13-10-8(15)9-7(6-16-10)11(18-12(14)17-9)19-2-1-4-20-5-3-19/h6H,1-5H2
InChIKeyNMIOSVKNLMMULM-UHFFFAOYSA-N
MW317.15 g/mol
LogP2.70
Rot. Bonds1

About 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane

4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (PubChem CID 166139905) has the molecular formula C12H11Cl2FN4O and a molecular weight of 317.15 g/mol. Its IUPAC name is 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
PubChem CID166139905
Molecular FormulaC12H11Cl2FN4O
Molecular Weight317.15 g/mol
Exact Mass316.03
IUPAC Name4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
SMILESFc1c(Cl)ncc2c(N3CCCOCC3)nc(Cl)nc12
InChIInChI=1S/C12H11Cl2FN4O/c13-10-8(15)9-7(6-16-10)11(18-12(14)17-9)19-2-1-4-20-5-3-19/h6H,1-5H2
InChIKeyNMIOSVKNLMMULM-UHFFFAOYSA-N
XLogP2.70
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.70
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 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The IUPAC name of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane (CID 166139905) is 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The canonical SMILES for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is Fc1c(Cl)ncc2c(N3CCCOCC3)nc(Cl)nc12.
What is the InChIKey of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
The InChIKey is NMIOSVKNLMMULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN4O/c13-10-8(15)9-7(6-16-10)11(18-12(14)17-9)19-2-1-4-20-5-3-19/h6H,1-5H2.
What are the key properties of 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane?
4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane has a molecular weight of 317.15 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane is sourced from PubChem (CID 166139905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).