[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

C26H22FN3O4 — CID 41001120

IUPAC[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4/c1-16(18-12-14-19(27)15-13-18)28-24(31)17(2)34-26(33)23-21-10-6-7-11-22(21)25(32)30(29-23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyGJNCZPKQYYRNJZ-SJORKVTESA-N
MW459.48 g/mol
LogP3.95
Rot. Bonds6

About [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 41001120) has the molecular formula C26H22FN3O4 and a molecular weight of 459.48 g/mol. Its IUPAC name is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID41001120
Molecular FormulaC26H22FN3O4
Molecular Weight459.48 g/mol
Exact Mass459.16
IUPAC Name[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1
InChIInChI=1S/C26H22FN3O4/c1-16(18-12-14-19(27)15-13-18)28-24(31)17(2)34-26(33)23-21-10-6-7-11-22(21)25(32)30(29-23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyGJNCZPKQYYRNJZ-SJORKVTESA-N
XLogP3.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 40666872
4-oxo-3-phenyl-N-(1-phenylethyl)phthalazine-1-carboxamide
CID 78583454
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46618255
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184728
4-oxo-3-phenyl-N-(1-pyridin-4-ylethyl)phthalazine-1-carboxamide
CID 51148760
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2675427
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42969238
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55477096
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139258
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 8578892

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 41001120) is [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is C[C@H](OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)C(=O)N[C@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is GJNCZPKQYYRNJZ-SJORKVTESA-N. The full InChI is InChI=1S/C26H22FN3O4/c1-16(18-12-14-19(27)15-13-18)28-24(31)17(2)34-26(33)23-21-10-6-7-11-22(21)25(32)30(29-23)20-8-4-3-5-9-20/h3-17H,1-2H3,(H,28,31)/t16-,17+/m1/s1.
What are the key properties of [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 459.48 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 41001120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).