4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine

C20H18FN5O2 — CID 53182486

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine
SMILESCOCCCNc1nnc(-c2nc(-c3ccc(F)cc3)no2)c2ccccc12
InChIInChI=1S/C20H18FN5O2/c1-27-12-4-11-22-19-16-6-3-2-5-15(16)17(24-25-19)20-23-18(26-28-20)13-7-9-14(21)10-8-13/h2-3,5-10H,4,11-12H2,1H3,(H,22,25)
InChIKeyAKPXPVDFNAYMFN-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.93
Rot. Bonds7

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine (PubChem CID 53182486) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine
PubChem CID53182486
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine
SMILESCOCCCNc1nnc(-c2nc(-c3ccc(F)cc3)no2)c2ccccc12
InChIInChI=1S/C20H18FN5O2/c1-27-12-4-11-22-19-16-6-3-2-5-15(16)17(24-25-19)20-23-18(26-28-20)13-7-9-14(21)10-8-13/h2-3,5-10H,4,11-12H2,1H3,(H,22,25)
InChIKeyAKPXPVDFNAYMFN-UHFFFAOYSA-N
XLogP3.93
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.93
H-Bond Donors ≤ 51
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-methoxyethyl)-4-phenylphthalazin-1-amine
CID 6405351
N'-[4-(4-fluorophenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191458
4-[5-[1-[(4-fluorobenzoyl)amino]-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]-N-(3-methoxypropyl)benzamide
CID 134327180
4-N-[2-(4-fluorophenyl)ethyl]-6-N-(3-methoxypropyl)-2-phenylpyrimidine-4,6-diamine
CID 112880403
N-(2-methoxyethyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-amine
CID 91624198
3-(4-fluorophenyl)-5-(5-methyl-2H-triazol-4-yl)-1,2,4-oxadiazole
CID 19326362
N-[3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]-4-methoxybutanamide
CID 39853089
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 6459125
N-(3-methoxypropyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430658
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(3-methoxypropyl)quinazoline-2,4-dione
CID 53100966
N-(3-methoxypropyl)-2-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]quinazolin-4-amine
CID 53012971
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine (CID 53182486) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine is COCCCNc1nnc(-c2nc(-c3ccc(F)cc3)no2)c2ccccc12.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine?
The InChIKey is AKPXPVDFNAYMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-27-12-4-11-22-19-16-6-3-2-5-15(16)17(24-25-19)20-23-18(26-28-20)13-7-9-14(21)10-8-13/h2-3,5-10H,4,11-12H2,1H3,(H,22,25).
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine has a molecular weight of 379.40 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-methoxypropyl)phthalazin-1-amine is sourced from PubChem (CID 53182486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).