3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate

C24H18N3O4- — CID 8006017

IUPAC3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)n2nc(C(=O)[O-])c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3O4/c1-15-11-13-17(14-12-15)25-22(28)21(16-7-3-2-4-8-16)27-23(29)19-10-6-5-9-18(19)20(26-27)24(30)31/h2-14,21H,1H3,(H,25,28)(H,30,31)/p-1/t21-/m0/s1
InChIKeyLCAWPLOKQCMZLN-NRFANRHFSA-M
MW412.43 g/mol
LogP2.30
Rot. Bonds5

About 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate

3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 8006017) has the molecular formula C24H18N3O4- and a molecular weight of 412.43 g/mol. Its IUPAC name is 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate
PubChem CID8006017
Molecular FormulaC24H18N3O4-
Molecular Weight412.43 g/mol
Exact Mass412.13
IUPAC Name3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)n2nc(C(=O)[O-])c3ccccc3c2=O)cc1
InChIInChI=1S/C24H19N3O4/c1-15-11-13-17(14-12-15)25-22(28)21(16-7-3-2-4-8-16)27-23(29)19-10-6-5-9-18(19)20(26-27)24(30)31/h2-14,21H,1H3,(H,25,28)(H,30,31)/p-1/t21-/m0/s1
InChIKeyLCAWPLOKQCMZLN-NRFANRHFSA-M
XLogP2.30
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539148
4-oxo-3-[(1R)-2-oxo-1,2-diphenylethyl]phthalazine-1-carboxylate
CID 8006172
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627397
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
2-hydroxy-N-(4-methylphenyl)-2-phenylacetamide
CID 3709657
N-[2-(4-methylphenyl)sulfanylethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78811230

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate (CID 8006017) is 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate is Cc1ccc(NC(=O)[C@H](c2ccccc2)n2nc(C(=O)[O-])c3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is LCAWPLOKQCMZLN-NRFANRHFSA-M. The full InChI is InChI=1S/C24H19N3O4/c1-15-11-13-17(14-12-15)25-22(28)21(16-7-3-2-4-8-16)27-23(29)19-10-6-5-9-18(19)20(26-27)24(30)31/h2-14,21H,1H3,(H,25,28)(H,30,31)/p-1/t21-/m0/s1.
What are the key properties of 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate?
3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 412.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8006017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).