[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C23H21N3O5 — CID 8627616

IUPAC[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C23H21N3O5/c1-14(20-11-15-7-3-6-10-19(15)31-20)24-21(27)13-30-22(28)12-18-16-8-4-5-9-17(16)23(29)26(2)25-18/h3-11,14H,12-13H2,1-2H3,(H,24,27)/t14-/m1/s1
InChIKeyJTQDVDBWEKNKKK-CQSZACIVSA-N
MW419.44 g/mol
LogP2.64
Rot. Bonds6

About [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 8627616) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID8627616
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESC[C@@H](NC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12)c1cc2ccccc2o1
InChIInChI=1S/C23H21N3O5/c1-14(20-11-15-7-3-6-10-19(15)31-20)24-21(27)13-30-22(28)12-18-16-8-4-5-9-17(16)23(29)26(2)25-18/h3-11,14H,12-13H2,1-2H3,(H,24,27)/t14-/m1/s1
InChIKeyJTQDVDBWEKNKKK-CQSZACIVSA-N
XLogP2.64
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627636
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55386292
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9080174
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375792
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 9342634
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 8666138
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627574
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 9288295
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202178
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8577469
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 9492543
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30366631

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 8627616) is [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is C[C@@H](NC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12)c1cc2ccccc2o1.
What is the InChIKey of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is JTQDVDBWEKNKKK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14(20-11-15-7-3-6-10-19(15)31-20)24-21(27)13-30-22(28)12-18-16-8-4-5-9-17(16)23(29)26(2)25-18/h3-11,14H,12-13H2,1-2H3,(H,24,27)/t14-/m1/s1.
What are the key properties of [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 419.44 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 8627616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).