(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid

C21H19N3O5 — CID 125151520

IUPAC(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CCO1
InChIInChI=1S/C21H19N3O5/c25-19-16-9-5-4-8-15(16)18(22-24(19)12-14-6-2-1-3-7-14)20(26)23-10-11-29-17(13-23)21(27)28/h1-9,17H,10-13H2,(H,27,28)/t17-/m0/s1
InChIKeyJWKRADRSVUCBEV-KRWDZBQOSA-N
MW393.40 g/mol
LogP1.37
Rot. Bonds4

About (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid

(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid (PubChem CID 125151520) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
PubChem CID125151520
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CCO1
InChIInChI=1S/C21H19N3O5/c25-19-16-9-5-4-8-15(16)18(22-24(19)12-14-6-2-1-3-7-14)20(26)23-10-11-29-17(13-23)21(27)28/h1-9,17H,10-13H2,(H,27,28)/t17-/m0/s1
InChIKeyJWKRADRSVUCBEV-KRWDZBQOSA-N
XLogP1.37
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-4-[(2R)-2-methylmorpholine-4-carbonyl]phthalazin-1-one
CID 41247250
2-benzyl-4-[3-(methylamino)piperidine-1-carbonyl]phthalazin-1-one
CID 119491082
2-benzyl-4-[(3R)-3-ethylsulfanylazepane-1-carbonyl]phthalazin-1-one
CID 99807086
2-benzyl-4-(4-methyl-1,4-diazepane-1-carbonyl)phthalazin-1-one
CID 78769150
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-2-benzylphthalazin-1-one
CID 120809545
1-(3-benzyl-4-oxophthalazine-1-carbonyl)-N-cyclopropylpiperidine-4-carboxamide
CID 55903511
2-benzyl-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phthalazin-1-one
CID 3942601
3-benzyl-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-4-oxophthalazine-1-carboxamide
CID 167831678
(2S)-4-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]morpholine-2-carboxylic acid
CID 95891521
(2S)-4-(1-phenylpyrazole-3-carbonyl)morpholine-2-carboxylic acid
CID 125148641
3-benzyl-N-cyclohexyl-4-oxophthalazine-1-carboxamide
CID 4811377
(2S)-4-[2-(2-phenylethyl)benzoyl]morpholine-2-carboxylic acid
CID 125153634

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid (CID 125151520) is (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)CCO1.
What is the InChIKey of (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid?
The InChIKey is JWKRADRSVUCBEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-19-16-9-5-4-8-15(16)18(22-24(19)12-14-6-2-1-3-7-14)20(26)23-10-11-29-17(13-23)21(27)28/h1-9,17H,10-13H2,(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid?
(2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid has a molecular weight of 393.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-benzyl-4-oxophthalazine-1-carbonyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 125151520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).