[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C24H25F2N3O5 — CID 55400241

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H25F2N3O5/c1-15(2)13-29-22(31)19-6-4-3-5-18(19)21(28-29)23(32)33-14-20(30)27-12-11-16-7-9-17(10-8-16)34-24(25)26/h3-10,15,24H,11-14H2,1-2H3,(H,27,30)
InChIKeyAUPANTGZHZOOCO-UHFFFAOYSA-N
MW473.48 g/mol
LogP3.17
Rot. Bonds10

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 55400241) has the molecular formula C24H25F2N3O5 and a molecular weight of 473.48 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID55400241
Molecular FormulaC24H25F2N3O5
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCC(C)Cn1nc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H25F2N3O5/c1-15(2)13-29-22(31)19-6-4-3-5-18(19)21(28-29)23(32)33-14-20(30)27-12-11-16-7-9-17(10-8-16)34-24(25)26/h3-10,15,24H,11-14H2,1-2H3,(H,27,30)
InChIKeyAUPANTGZHZOOCO-UHFFFAOYSA-N
XLogP3.17
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46607540
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400211
3-ethyl-4-oxo-N-[2-(4-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 38503615
[2-(3-methoxyanilino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500568
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 26818935
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325179
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7500507
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18201559
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55365903
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55441795

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 55400241) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CC(C)Cn1nc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is AUPANTGZHZOOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O5/c1-15(2)13-29-22(31)19-6-4-3-5-18(19)21(28-29)23(32)33-14-20(30)27-12-11-16-7-9-17(10-8-16)34-24(25)26/h3-10,15,24H,11-14H2,1-2H3,(H,27,30).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 473.48 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55400241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).