(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid

C19H15N3O4 — CID 167940096

IUPAC(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCN1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C19H15N3O4/c23-17-14-9-5-4-8-13(14)16(18(24)21-11-10-15(21)19(25)26)20-22(17)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,25,26)/t15-/m1/s1
InChIKeySRROVDGQLWCWQS-OAHLLOKOSA-N
MW349.35 g/mol
LogP1.68
Rot. Bonds3

About (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid

(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid (PubChem CID 167940096) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid
PubChem CID167940096
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCN1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C19H15N3O4/c23-17-14-9-5-4-8-13(14)16(18(24)21-11-10-15(21)19(25)26)20-22(17)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,25,26)/t15-/m1/s1
InChIKeySRROVDGQLWCWQS-OAHLLOKOSA-N
XLogP1.68
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-oxo-3-phenylphthalazine-1-carbonyl)pyrrolidine-2-carboxamide
CID 42897417
4-(azetidine-1-carbonyl)-2-phenylphthalazin-1-one
CID 24503340
2-phenyl-4-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidine-1-carbonyl]phthalazin-1-one
CID 38722701
4-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-2-phenylphthalazin-1-one
CID 41059504
4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 38574233
3-(4-chlorophenyl)-4-oxophthalazine-1-carboxylic acid
CID 2805924
N-benzyl-N-cyclopropyl-4-oxo-3-phenylphthalazine-1-carboxamide
CID 25493006
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 55905546
N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2107436
1-(1-methylindazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116391
2-phenyl-4-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-carbonyl]phthalazin-1-one
CID 42024842
4-[2-(4-chlorophenyl)morpholine-4-carbonyl]-2-phenylphthalazin-1-one
CID 55948397

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid (CID 167940096) is (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid is O=C(O)[C@H]1CCN1C(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid?
The InChIKey is SRROVDGQLWCWQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15N3O4/c23-17-14-9-5-4-8-13(14)16(18(24)21-11-10-15(21)19(25)26)20-22(17)12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,25,26)/t15-/m1/s1.
What are the key properties of (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid?
(2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid has a molecular weight of 349.35 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-oxo-3-phenylphthalazine-1-carbonyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 167940096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).