N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide

C23H16Br2N4O3 — CID 46854208

IUPACN'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
SMILESCC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C23H16Br2N4O3/c1-13(30)27-28-22(31)15-7-9-17(10-8-15)29-21(14-5-3-2-4-6-14)26-20-18(23(29)32)11-16(24)12-19(20)25/h2-12H,1H3,(H,27,30)(H,28,31)
InChIKeyXDSFTQCHXXCCLX-UHFFFAOYSA-N
MW556.21 g/mol
LogP4.36
Rot. Bonds3

About N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide

N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide (PubChem CID 46854208) has the molecular formula C23H16Br2N4O3 and a molecular weight of 556.21 g/mol. Its IUPAC name is N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide.

Molecular Properties

Compound NameN'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
PubChem CID46854208
Molecular FormulaC23H16Br2N4O3
Molecular Weight556.21 g/mol
Exact Mass553.96
IUPAC NameN'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide
SMILESCC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C23H16Br2N4O3/c1-13(30)27-28-22(31)15-7-9-17(10-8-15)29-21(14-5-3-2-4-6-14)26-20-18(23(29)32)11-16(24)12-19(20)25/h2-12H,1H3,(H,27,30)(H,28,31)
InChIKeyXDSFTQCHXXCCLX-UHFFFAOYSA-N
XLogP4.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.21
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide?
The IUPAC name of N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide (CID 46854208) is N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide.
What is the SMILES notation for N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide?
The canonical SMILES for N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide is CC(=O)NNC(=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide?
The InChIKey is XDSFTQCHXXCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2N4O3/c1-13(30)27-28-22(31)15-7-9-17(10-8-15)29-21(14-5-3-2-4-6-14)26-20-18(23(29)32)11-16(24)12-19(20)25/h2-12H,1H3,(H,27,30)(H,28,31).
What are the key properties of N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide?
N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide has a molecular weight of 556.21 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)benzohydrazide is sourced from PubChem (CID 46854208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).