N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C25H21N5O3 — CID 92957493

IUPACN-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCc1ccccc1/C=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C25H21N5O3/c1-16-9-5-6-12-18(16)15-26-29-25(33)22(27-23(31)17-10-3-2-4-11-17)21-19-13-7-8-14-20(19)24(32)30-28-21/h2-15,22H,1H3,(H,27,31)(H,29,33)(H,30,32)/b26-15+/t22-/m0/s1
InChIKeyOQPOFOTZBMHQAH-WGLQLPMYSA-N
MW439.48 g/mol
LogP2.85
Rot. Bonds6

About N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 92957493) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
PubChem CID92957493
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC NameN-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
SMILESCc1ccccc1/C=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C25H21N5O3/c1-16-9-5-6-12-18(16)15-26-29-25(33)22(27-23(31)17-10-3-2-4-11-17)21-19-13-7-8-14-20(19)24(32)30-28-21/h2-15,22H,1H3,(H,27,31)(H,29,33)(H,30,32)/b26-15+/t22-/m0/s1
InChIKeyOQPOFOTZBMHQAH-WGLQLPMYSA-N
XLogP2.85
TPSA116.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.85
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The IUPAC name of N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 92957493) is N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.
What is the SMILES notation for N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The canonical SMILES for N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is Cc1ccccc1/C=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
The InChIKey is OQPOFOTZBMHQAH-WGLQLPMYSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-16-9-5-6-12-18(16)15-26-29-25(33)22(27-23(31)17-10-3-2-4-11-17)21-19-13-7-8-14-20(19)24(32)30-28-21/h2-15,22H,1H3,(H,27,31)(H,29,33)(H,30,32)/b26-15+/t22-/m0/s1.
What are the key properties of N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?
N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 439.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 92957493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).