(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide

C17H17FN4O3 — CID 95064912

IUPAC(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(F)cc1)n1nc(C)c2c(C)onc2c1=O
InChIInChI=1S/C17H17FN4O3/c1-4-13(16(23)19-12-7-5-11(18)6-8-12)22-17(24)15-14(9(2)20-22)10(3)25-21-15/h5-8,13H,4H2,1-3H3,(H,19,23)/t13-/m1/s1
InChIKeyCNBLQWIVZZOJIR-CYBMUJFWSA-N
MW344.35 g/mol
LogP2.73
Rot. Bonds4

About (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide

(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide (PubChem CID 95064912) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide
PubChem CID95064912
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide
SMILESCC[C@H](C(=O)Nc1ccc(F)cc1)n1nc(C)c2c(C)onc2c1=O
InChIInChI=1S/C17H17FN4O3/c1-4-13(16(23)19-12-7-5-11(18)6-8-12)22-17(24)15-14(9(2)20-22)10(3)25-21-15/h5-8,13H,4H2,1-3H3,(H,19,23)/t13-/m1/s1
InChIKeyCNBLQWIVZZOJIR-CYBMUJFWSA-N
XLogP2.73
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)butanamide
CID 53056570
(2R)-N-(2,6-diethylphenyl)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
CID 95064923
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 53056528
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(2,5-dimethylphenyl)butanamide
CID 53056516
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-fluorophenyl)butanamide
CID 53090809
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-ethyl-N-phenylbutanamide
CID 53056533
(2R)-N-(3,4-dimethoxyphenyl)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
CID 95064964
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
(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-ethyl-N-(3-methylphenyl)butanamide
CID 95064934
6-(4-fluorophenyl)-3,4-dimethyl-[1,2]oxazolo[3,4-d]pyridazin-7-one
CID 2744831
2-[4-(4-methoxyphenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 53056473
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 53090827

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide (CID 95064912) is (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide is CC[C@H](C(=O)Nc1ccc(F)cc1)n1nc(C)c2c(C)onc2c1=O.
What is the InChIKey of (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide?
The InChIKey is CNBLQWIVZZOJIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN4O3/c1-4-13(16(23)19-12-7-5-11(18)6-8-12)22-17(24)15-14(9(2)20-22)10(3)25-21-15/h5-8,13H,4H2,1-3H3,(H,19,23)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide?
(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide has a molecular weight of 344.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 95064912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).