4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide

C21H21N3O2 — CID 95191216

IUPAC4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O2/c1-13(2)24-21(26)16-11-7-6-10-15(16)19(23-24)20(25)22-18-12-17(18)14-8-4-3-5-9-14/h3-11,13,17-18H,12H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyXVCXHTAIJCNWMZ-QZTJIDSGSA-N
MW347.42 g/mol
LogP3.26
Rot. Bonds4

About 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide

4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide (PubChem CID 95191216) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
PubChem CID95191216
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide
SMILESCC(C)n1nc(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C21H21N3O2/c1-13(2)24-21(26)16-11-7-6-10-15(16)19(23-24)20(25)22-18-12-17(18)14-8-4-3-5-9-14/h3-11,13,17-18H,12H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
InChIKeyXVCXHTAIJCNWMZ-QZTJIDSGSA-N
XLogP3.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 87011272
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
4-oxo-N-(1-phenylcyclobutyl)-3-propan-2-ylphthalazine-1-carboxamide
CID 51111159
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55517726
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
4-oxo-3-propan-2-yl-N-(pyridin-2-ylmethyl)phthalazine-1-carboxamide
CID 46651958
4-oxo-3-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)phthalazine-1-carboxamide
CID 86923869
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862
N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide (CID 95191216) is 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide is CC(C)n1nc(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide?
The InChIKey is XVCXHTAIJCNWMZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-13(2)24-21(26)16-11-7-6-10-15(16)19(23-24)20(25)22-18-12-17(18)14-8-4-3-5-9-14/h3-11,13,17-18H,12H2,1-2H3,(H,22,25)/t17-,18-/m1/s1.
What are the key properties of 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide?
4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(1R,2R)-2-phenylcyclopropyl]-3-propan-2-ylphthalazine-1-carboxamide is sourced from PubChem (CID 95191216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).