3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate

C18H14N3O4- — CID 2627389

IUPAC3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](C(=O)Nc1ccccc1)n1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C18H15N3O4/c1-11(16(22)19-12-7-3-2-4-8-12)21-17(23)14-10-6-5-9-13(14)15(20-21)18(24)25/h2-11H,1H3,(H,19,22)(H,24,25)/p-1/t11-/m0/s1
InChIKeyKJNGJYGLQKNPOK-NSHDSACASA-M
MW336.33 g/mol
LogP0.96
Rot. Bonds4

About 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate

3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate (PubChem CID 2627389) has the molecular formula C18H14N3O4- and a molecular weight of 336.33 g/mol. Its IUPAC name is 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
PubChem CID2627389
Molecular FormulaC18H14N3O4-
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
SMILESC[C@@H](C(=O)Nc1ccccc1)n1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C18H15N3O4/c1-11(16(22)19-12-7-3-2-4-8-12)21-17(23)14-10-6-5-9-13(14)15(20-21)18(24)25/h2-11H,1H3,(H,19,22)(H,24,25)/p-1/t11-/m0/s1
InChIKeyKJNGJYGLQKNPOK-NSHDSACASA-M
XLogP0.96
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl]-4-oxophthalazine-1-carboxylate
CID 8006017
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611116
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
4-oxo-3-[(1R)-2-oxo-1,2-diphenylethyl]phthalazine-1-carboxylate
CID 8006172
(2S)-N-(4-methoxyphenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)propanamide
CID 25465268

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate (CID 2627389) is 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate is C[C@@H](C(=O)Nc1ccccc1)n1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The InChIKey is KJNGJYGLQKNPOK-NSHDSACASA-M. The full InChI is InChI=1S/C18H15N3O4/c1-11(16(22)19-12-7-3-2-4-8-12)21-17(23)14-10-6-5-9-13(14)15(20-21)18(24)25/h2-11H,1H3,(H,19,22)(H,24,25)/p-1/t11-/m0/s1.
What are the key properties of 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate has a molecular weight of 336.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2627389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).