3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C19H15Cl2N3O4 — CID 2470397

IUPAC3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N3O4/c1-10(12-7-6-11(20)8-15(12)21)22-16(25)9-24-18(26)14-5-3-2-4-13(14)17(23-24)19(27)28/h2-8,10H,9H2,1H3,(H,22,25)(H,27,28)/t10-/m0/s1
InChIKeyNDIMEMBDCDDCMS-JTQLQIEISA-N
MW420.25 g/mol
LogP3.28
Rot. Bonds5

About 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2470397) has the molecular formula C19H15Cl2N3O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2470397
Molecular FormulaC19H15Cl2N3O4
Molecular Weight420.25 g/mol
Exact Mass419.04
IUPAC Name3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESC[C@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15Cl2N3O4/c1-10(12-7-6-11(20)8-15(12)21)22-16(25)9-24-18(26)14-5-3-2-4-13(14)17(23-24)19(27)28/h2-8,10H,9H2,1H3,(H,22,25)(H,27,28)/t10-/m0/s1
InChIKeyNDIMEMBDCDDCMS-JTQLQIEISA-N
XLogP3.28
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid with MolForge

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Related Compounds

3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(4-oxocinnolin-1-yl)acetamide
CID 9089700
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2386658
4-oxo-3-[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl]phthalazine-1-carboxylic acid
CID 2460473
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 18192278
N-[1-(2,4-dichlorophenyl)ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 51175104
3-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2521587
3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539176
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 121349764
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 2470397) is 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is C[C@H](NC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is NDIMEMBDCDDCMS-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15Cl2N3O4/c1-10(12-7-6-11(20)8-15(12)21)22-16(25)9-24-18(26)14-5-3-2-4-13(14)17(23-24)19(27)28/h2-8,10H,9H2,1H3,(H,22,25)(H,27,28)/t10-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 420.25 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2470397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).