3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide

C23H23FN6O3 — CID 20818956

IUPAC3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)NCCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H23FN6O3/c24-16-9-7-15(8-10-16)21-27-20(33-30-21)12-11-19(31)25-13-3-4-14-26-22-17-5-1-2-6-18(17)23(32)29-28-22/h1-2,5-10H,3-4,11-14H2,(H,25,31)(H,26,28)(H,29,32)
InChIKeyNMAURQDLMAJBCS-UHFFFAOYSA-N
MW450.47 g/mol
LogP3.05
Rot. Bonds10

About 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide

3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide (PubChem CID 20818956) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
PubChem CID20818956
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide
SMILESO=C(CCc1nc(-c2ccc(F)cc2)no1)NCCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H23FN6O3/c24-16-9-7-15(8-10-16)21-27-20(33-30-21)12-11-19(31)25-13-3-4-14-26-22-17-5-1-2-6-18(17)23(32)29-28-22/h1-2,5-10H,3-4,11-14H2,(H,25,31)(H,26,28)(H,29,32)
InChIKeyNMAURQDLMAJBCS-UHFFFAOYSA-N
XLogP3.05
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
CID 20819375
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819295
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 20819493
3-[3-(6-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20819001
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 22343176
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 20819490
3-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 22343338
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-3H-phthalazin-1-yl)amino]ethyl]butanamide
CID 20819137
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]propanamide
CID 20818911
3-methyl-N-[4-[5-[3-oxo-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propylamino]propyl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]butanamide
CID 22343078
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)amino]propyl]propanamide
CID 20818940
4-[3-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]butanamide
CID 20819157

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide (CID 20818956) is 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide is O=C(CCc1nc(-c2ccc(F)cc2)no1)NCCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide?
The InChIKey is NMAURQDLMAJBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3/c24-16-9-7-15(8-10-16)21-27-20(33-30-21)12-11-19(31)25-13-3-4-14-26-22-17-5-1-2-6-18(17)23(32)29-28-22/h1-2,5-10H,3-4,11-14H2,(H,25,31)(H,26,28)(H,29,32).
What are the key properties of 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide?
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide has a molecular weight of 450.47 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-3H-phthalazin-1-yl)amino]butyl]propanamide is sourced from PubChem (CID 20818956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).