1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one

C21H12ClF2N5O2 — CID 177048307

IUPAC1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one
SMILESCc1cc2c(nc1C)c(=O)c(-c1nc3cnc(F)cc3o1)nn2-c1ccc(Cl)cc1F
InChIInChI=1S/C21H12ClF2N5O2/c1-9-5-15-18(26-10(9)2)20(30)19(21-27-13-8-25-17(24)7-16(13)31-21)28-29(15)14-4-3-11(22)6-12(14)23/h3-8H,1-2H3
InChIKeyOCRJQNQACNTXRE-UHFFFAOYSA-N
MW439.81 g/mol
LogP4.53
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one

1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one (PubChem CID 177048307) has the molecular formula C21H12ClF2N5O2 and a molecular weight of 439.81 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one
PubChem CID177048307
Molecular FormulaC21H12ClF2N5O2
Molecular Weight439.81 g/mol
Exact Mass439.06
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one
SMILESCc1cc2c(nc1C)c(=O)c(-c1nc3cnc(F)cc3o1)nn2-c1ccc(Cl)cc1F
InChIInChI=1S/C21H12ClF2N5O2/c1-9-5-15-18(26-10(9)2)20(30)19(21-27-13-8-25-17(24)7-16(13)31-21)28-29(15)14-4-3-11(22)6-12(14)23/h3-8H,1-2H3
InChIKeyOCRJQNQACNTXRE-UHFFFAOYSA-N
XLogP4.53
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.81
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one (CID 177048307) is 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one is Cc1cc2c(nc1C)c(=O)c(-c1nc3cnc(F)cc3o1)nn2-c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one?
The InChIKey is OCRJQNQACNTXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF2N5O2/c1-9-5-15-18(26-10(9)2)20(30)19(21-27-13-8-25-17(24)7-16(13)31-21)28-29(15)14-4-3-11(22)6-12(14)23/h3-8H,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one?
1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one has a molecular weight of 439.81 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-(6-fluoro-[1,3]oxazolo[4,5-c]pyridin-2-yl)-6,7-dimethylpyrido[3,2-c]pyridazin-4-one is sourced from PubChem (CID 177048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).