3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide

C25H22N4O2 — CID 9175097

IUPAC3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
SMILESC[C@@H](/C=N\NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H22N4O2/c1-18(20-12-6-3-7-13-20)16-26-27-24(30)23-21-14-8-9-15-22(21)25(31)29(28-23)17-19-10-4-2-5-11-19/h2-16,18H,17H2,1H3,(H,27,30)/b26-16-/t18-/m0/s1
InChIKeyXLGLXNAMLKPIBT-JXYIUTTOSA-N
MW410.48 g/mol
LogP3.96
Rot. Bonds6

About 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide

3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide (PubChem CID 9175097) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
PubChem CID9175097
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide
SMILESC[C@@H](/C=N\NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H22N4O2/c1-18(20-12-6-3-7-13-20)16-26-27-24(30)23-21-14-8-9-15-22(21)25(31)29(28-23)17-19-10-4-2-5-11-19/h2-16,18H,17H2,1H3,(H,27,30)/b26-16-/t18-/m0/s1
InChIKeyXLGLXNAMLKPIBT-JXYIUTTOSA-N
XLogP3.96
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-benzyl-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 4848660
3-benzyl-N-[(E)-(3-methylcyclopent-2-en-1-ylidene)amino]-4-oxophthalazine-1-carboxamide
CID 9175091
3-benzyl-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 135675563
3-benzyl-4-oxo-N-[(Z)-1-thiophen-2-ylpropylideneamino]phthalazine-1-carboxamide
CID 9175069
3-benzyl-N-(cycloheptylideneamino)-4-oxophthalazine-1-carboxamide
CID 4002441
3-benzyl-4-oxo-N-(2-phenylethyl)phthalazine-1-carboxamide
CID 4797057
N-[1-[2-(3-benzyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-1-oxopropan-2-yl]acetamide
CID 24636769
3-benzyl-N-[(1R)-1-(furan-2-yl)ethyl]-4-oxophthalazine-1-carboxamide
CID 9450171
N-[1-(1-adamantyl)ethyl]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 5030237
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide?
The IUPAC name of 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide (CID 9175097) is 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide.
What is the SMILES notation for 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide?
The canonical SMILES for 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide is C[C@@H](/C=N\NC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide?
The InChIKey is XLGLXNAMLKPIBT-JXYIUTTOSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-18(20-12-6-3-7-13-20)16-26-27-24(30)23-21-14-8-9-15-22(21)25(31)29(28-23)17-19-10-4-2-5-11-19/h2-16,18H,17H2,1H3,(H,27,30)/b26-16-/t18-/m0/s1.
What are the key properties of 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide?
3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide has a molecular weight of 410.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-oxo-N-[(Z)-[(2R)-2-phenylpropylidene]amino]phthalazine-1-carboxamide is sourced from PubChem (CID 9175097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).