3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate

C19H16N3O5- — CID 2627386

IUPAC3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
SMILESCOc1ccccc1NC(=O)[C@@H](C)n1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C19H17N3O5/c1-11(17(23)20-14-9-5-6-10-15(14)27-2)22-18(24)13-8-4-3-7-12(13)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)/p-1/t11-/m1/s1
InChIKeyPBYGATUSNZTUES-LLVKDONJSA-M
MW366.35 g/mol
LogP0.97
Rot. Bonds5

About 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate

3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate (PubChem CID 2627386) has the molecular formula C19H16N3O5- and a molecular weight of 366.35 g/mol. Its IUPAC name is 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
PubChem CID2627386
Molecular FormulaC19H16N3O5-
Molecular Weight366.35 g/mol
Exact Mass366.11
IUPAC Name3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
SMILESCOc1ccccc1NC(=O)[C@@H](C)n1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C19H17N3O5/c1-11(17(23)20-14-9-5-6-10-15(14)27-2)22-18(24)13-8-4-3-7-12(13)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)/p-1/t11-/m1/s1
InChIKeyPBYGATUSNZTUES-LLVKDONJSA-M
XLogP0.97
TPSA113.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
3-[(2S)-1-anilino-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627389
3-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627397
N-(2-methoxyphenyl)-2-(4-methyl-1-oxo-[1]benzothiolo[2,3-d]pyridazin-2-yl)propanamide
CID 22514073
3-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16539244
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2087488
3-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611108
3-[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 16611111
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 122278784
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate (CID 2627386) is 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate is COc1ccccc1NC(=O)[C@@H](C)n1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
The InChIKey is PBYGATUSNZTUES-LLVKDONJSA-M. The full InChI is InChI=1S/C19H17N3O5/c1-11(17(23)20-14-9-5-6-10-15(14)27-2)22-18(24)13-8-4-3-7-12(13)16(21-22)19(25)26/h3-11H,1-2H3,(H,20,23)(H,25,26)/p-1/t11-/m1/s1.
What are the key properties of 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate?
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate has a molecular weight of 366.35 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2627386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).