2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide

C23H18F4N4O4 — CID 53056478

IUPAC2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(C(=O)Nc1c(F)c(F)cc(F)c1F)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C23H18F4N4O4/c1-4-15(22(32)28-21-17(26)13(24)9-14(25)18(21)27)31-23(33)20-16(10(2)35-30-20)19(29-31)11-5-7-12(34-3)8-6-11/h5-9,15H,4H2,1-3H3,(H,28,32)
InChIKeyWMBGYHLQKHGZII-UHFFFAOYSA-N
MW490.41 g/mol
LogP4.51
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide

2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide (PubChem CID 53056478) has the molecular formula C23H18F4N4O4 and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide
PubChem CID53056478
Molecular FormulaC23H18F4N4O4
Molecular Weight490.41 g/mol
Exact Mass490.13
IUPAC Name2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(C(=O)Nc1c(F)c(F)cc(F)c1F)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C23H18F4N4O4/c1-4-15(22(32)28-21-17(26)13(24)9-14(25)18(21)27)31-23(33)20-16(10(2)35-30-20)19(29-31)11-5-7-12(34-3)8-6-11/h5-9,15H,4H2,1-3H3,(H,28,32)
InChIKeyWMBGYHLQKHGZII-UHFFFAOYSA-N
XLogP4.51
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide (CID 53056478) is 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide is CCC(C(=O)Nc1c(F)c(F)cc(F)c1F)n1nc(-c2ccc(OC)cc2)c2c(C)onc2c1=O.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The InChIKey is WMBGYHLQKHGZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O4/c1-4-15(22(32)28-21-17(26)13(24)9-14(25)18(21)27)31-23(33)20-16(10(2)35-30-20)19(29-31)11-5-7-12(34-3)8-6-11/h5-9,15H,4H2,1-3H3,(H,28,32).
What are the key properties of 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide?
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide has a molecular weight of 490.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-(2,3,5,6-tetrafluorophenyl)butanamide is sourced from PubChem (CID 53056478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).