[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate

C24H26FN3O4 — CID 55420062

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H26FN3O4/c1-3-4-7-14-28-23(30)20-9-6-5-8-19(20)21(27-28)24(31)32-16(2)22(29)26-15-17-10-12-18(25)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,26,29)
InChIKeySAGHMGPKGGWXHR-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.59
Rot. Bonds9

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 55420062) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID55420062
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H26FN3O4/c1-3-4-7-14-28-23(30)20-9-6-5-8-19(20)21(27-28)24(31)32-16(2)22(29)26-15-17-10-12-18(25)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,26,29)
InChIKeySAGHMGPKGGWXHR-UHFFFAOYSA-N
XLogP3.59
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 4535670
[(2R)-1-anilino-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2640040
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169521
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 51462314
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55420010
[1-oxo-1-(2-phenylanilino)propan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55325324
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731528
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 8731514
N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
CID 4790762
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46610736

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 55420062) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is SAGHMGPKGGWXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-3-4-7-14-28-23(30)20-9-6-5-8-19(20)21(27-28)24(31)32-16(2)22(29)26-15-17-10-12-18(25)13-11-17/h5-6,8-13,16H,3-4,7,14-15H2,1-2H3,(H,26,29).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 55420062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).