N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide

C28H18Br2N4O2 — CID 46854380

IUPACN-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
SMILESO=C(N/N=C/c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H18Br2N4O2/c29-21-15-23-25(24(30)16-21)32-26(19-9-5-2-6-10-19)34(28(23)36)22-13-11-20(12-14-22)27(35)33-31-17-18-7-3-1-4-8-18/h1-17H,(H,33,35)/b31-17+
InChIKeySQMURJJJNPVQGE-KBVAKVRCSA-N
MW602.29 g/mol
LogP6.34
Rot. Bonds5

About N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide

N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide (PubChem CID 46854380) has the molecular formula C28H18Br2N4O2 and a molecular weight of 602.29 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
PubChem CID46854380
Molecular FormulaC28H18Br2N4O2
Molecular Weight602.29 g/mol
Exact Mass599.98
IUPAC NameN-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide
SMILESO=C(N/N=C/c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C28H18Br2N4O2/c29-21-15-23-25(24(30)16-21)32-26(19-9-5-2-6-10-19)34(28(23)36)22-13-11-20(12-14-22)27(35)33-31-17-18-7-3-1-4-8-18/h1-17H,(H,33,35)/b31-17+
InChIKeySQMURJJJNPVQGE-KBVAKVRCSA-N
XLogP6.34
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.29
LogP ≤ 56.34
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

N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
CID 46854208
6,8-dibromo-3-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-2-phenylquinazolin-4-one
CID 46854209
1-[4-(6,8-Dibromo-4-oxo-2-phenylquinazolin-3-yl)phenyl]pyrazolidine-3,5-dione
CID 46854376
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrol-1-yl)benzamide
CID 46854377
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide
CID 46854378
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 46854379
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 46854545
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 46854705
4-(6,8-Dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
CID 49862918
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
Piperazine, 1-(4-((7-bromo-4-oxo-2-phenyl-3(4H)-quinazolinyl)amino)benzoyl)-4-phenyl-
CID 3076526
Benzoic acid, ((4-(4-oxo-2-phenyl-3(4H)-quinazolinyl)phenyl)methylene)hydrazide
CID 9589017

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
The IUPAC name of N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide (CID 46854380) is N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide is O=C(N/N=C/c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
The InChIKey is SQMURJJJNPVQGE-KBVAKVRCSA-N. The full InChI is InChI=1S/C28H18Br2N4O2/c29-21-15-23-25(24(30)16-21)32-26(19-9-5-2-6-10-19)34(28(23)36)22-13-11-20(12-14-22)27(35)33-31-17-18-7-3-1-4-8-18/h1-17H,(H,33,35)/b31-17+.
What are the key properties of N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide?
N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide has a molecular weight of 602.29 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzamide is sourced from PubChem (CID 46854380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).