4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide

C29H16Br2N4O4 — CID 46854378

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(NN1C(=O)c2ccccc2C1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C29H16Br2N4O4/c30-18-14-22-24(23(31)15-18)32-25(16-6-2-1-3-7-16)34(27(22)37)19-12-10-17(11-13-19)26(36)33-35-28(38)20-8-4-5-9-21(20)29(35)39/h1-15H,(H,33,36)
InChIKeyHXZFYDLIGNNHLQ-UHFFFAOYSA-N
MW644.28 g/mol
LogP5.52
Rot. Bonds4

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide (PubChem CID 46854378) has the molecular formula C29H16Br2N4O4 and a molecular weight of 644.28 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide
PubChem CID46854378
Molecular FormulaC29H16Br2N4O4
Molecular Weight644.28 g/mol
Exact Mass641.95
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide
SMILESO=C(NN1C(=O)c2ccccc2C1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C29H16Br2N4O4/c30-18-14-22-24(23(31)15-18)32-25(16-6-2-1-3-7-16)34(27(22)37)19-12-10-17(11-13-19)26(36)33-35-28(38)20-8-4-5-9-21(20)29(35)39/h1-15H,(H,33,36)
InChIKeyHXZFYDLIGNNHLQ-UHFFFAOYSA-N
XLogP5.52
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.28
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide (CID 46854378) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide is O=C(NN1C(=O)c2ccccc2C1=O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide?
The InChIKey is HXZFYDLIGNNHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2N4O4/c30-18-14-22-24(23(31)15-18)32-25(16-6-2-1-3-7-16)34(27(22)37)19-12-10-17(11-13-19)26(36)33-35-28(38)20-8-4-5-9-21(20)29(35)39/h1-15H,(H,33,36).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide has a molecular weight of 644.28 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(1,3-dioxoisoindol-2-yl)benzamide is sourced from PubChem (CID 46854378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).