3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide

C18H17N3O3 — CID 42942523

IUPAC3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CC(O)c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-19-17(23)16-13-9-5-6-10-14(13)18(24)21(20-16)11-15(22)12-7-3-2-4-8-12/h2-10,15,22H,11H2,1H3,(H,19,23)
InChIKeyQSXFWAXTKBZEJA-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.49
Rot. Bonds4

About 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide

3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 42942523) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
PubChem CID42942523
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide
SMILESCNC(=O)c1nn(CC(O)c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C18H17N3O3/c1-19-17(23)16-13-9-5-6-10-14(13)18(24)21(20-16)11-15(22)12-7-3-2-4-8-12/h2-10,15,22H,11H2,1H3,(H,19,23)
InChIKeyQSXFWAXTKBZEJA-UHFFFAOYSA-N
XLogP1.49
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-oxophthalazine-1-carboxamide
CID 110897787
3-(2-methylpropyl)-4-oxo-N-(4-phenylphenyl)phthalazine-1-carboxamide
CID 7925968
N-[4-[(2R)-butan-2-yl]phenyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 7935649
3-[2-(methylamino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2363202
3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
4-methyl-2-[[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]methyl]pentanoic acid
CID 119253300
3-[[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]methyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 30598182
N-methyl-4-oxo-3-[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl]phthalazine-1-carboxamide
CID 78840085
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
3-(2-methylpropyl)-4-oxo-N'-(2,3,5,6-tetrafluorophenyl)phthalazine-1-carbohydrazide
CID 2094928
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide (CID 42942523) is 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide is CNC(=O)c1nn(CC(O)c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is QSXFWAXTKBZEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-19-17(23)16-13-9-5-6-10-14(13)18(24)21(20-16)11-15(22)12-7-3-2-4-8-12/h2-10,15,22H,11H2,1H3,(H,19,23).
What are the key properties of 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide?
3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 323.35 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-2-phenylethyl)-N-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 42942523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).