6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

C20H15ClFN3O3 — CID 46291345

IUPAC6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCOc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(=O)c3noc(C)c23)cc1
InChIInChI=1S/C20H15ClFN3O3/c1-11-17-18(12-6-8-13(27-2)9-7-12)23-25(20(26)19(17)24-28-11)10-14-15(21)4-3-5-16(14)22/h3-9H,10H2,1-2H3
InChIKeyFXAQNMUOWDPLGR-UHFFFAOYSA-N
MW399.81 g/mol
LogP4.21
Rot. Bonds4

About 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one

6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (PubChem CID 46291345) has the molecular formula C20H15ClFN3O3 and a molecular weight of 399.81 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
PubChem CID46291345
Molecular FormulaC20H15ClFN3O3
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
SMILESCOc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(=O)c3noc(C)c23)cc1
InChIInChI=1S/C20H15ClFN3O3/c1-11-17-18(12-6-8-13(27-2)9-7-12)23-25(20(26)19(17)24-28-11)10-14-15(21)4-3-5-16(14)22/h3-9H,10H2,1-2H3
InChIKeyFXAQNMUOWDPLGR-UHFFFAOYSA-N
XLogP4.21
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one (CID 46291345) is 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is COc1ccc(-c2nn(Cc3c(F)cccc3Cl)c(=O)c3noc(C)c23)cc1.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
The InChIKey is FXAQNMUOWDPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O3/c1-11-17-18(12-6-8-13(27-2)9-7-12)23-25(20(26)19(17)24-28-11)10-14-15(21)4-3-5-16(14)22/h3-9H,10H2,1-2H3.
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one?
6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one has a molecular weight of 399.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methyl]-4-(4-methoxyphenyl)-3-methyl-[1,2]oxazolo[3,4-d]pyridazin-7-one is sourced from PubChem (CID 46291345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).