7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one

C20H22BrN2O4P — CID 18981113

IUPAC7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one
SMILESCCOP(=O)(Cc1ccc(-c2nc3cc(Br)ccc3c(=O)n2C)cc1)OCC
InChIInChI=1S/C20H22BrN2O4P/c1-4-26-28(25,27-5-2)13-14-6-8-15(9-7-14)19-22-18-12-16(21)10-11-17(18)20(24)23(19)3/h6-12H,4-5,13H2,1-3H3
InChIKeyHVKZLJHWSSGZDI-UHFFFAOYSA-N
MW465.28 g/mol
LogP5.13
Rot. Bonds7

About 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one

7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one (PubChem CID 18981113) has the molecular formula C20H22BrN2O4P and a molecular weight of 465.28 g/mol. Its IUPAC name is 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one
PubChem CID18981113
Molecular FormulaC20H22BrN2O4P
Molecular Weight465.28 g/mol
Exact Mass464.05
IUPAC Name7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one
SMILESCCOP(=O)(Cc1ccc(-c2nc3cc(Br)ccc3c(=O)n2C)cc1)OCC
InChIInChI=1S/C20H22BrN2O4P/c1-4-26-28(25,27-5-2)13-14-6-8-15(9-7-14)19-22-18-12-16(21)10-11-17(18)20(24)23(19)3/h6-12H,4-5,13H2,1-3H3
InChIKeyHVKZLJHWSSGZDI-UHFFFAOYSA-N
XLogP5.13
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.28
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one?
The IUPAC name of 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one (CID 18981113) is 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one?
The canonical SMILES for 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one is CCOP(=O)(Cc1ccc(-c2nc3cc(Br)ccc3c(=O)n2C)cc1)OCC.
What is the InChIKey of 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one?
The InChIKey is HVKZLJHWSSGZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN2O4P/c1-4-26-28(25,27-5-2)13-14-6-8-15(9-7-14)19-22-18-12-16(21)10-11-17(18)20(24)23(19)3/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one?
7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one has a molecular weight of 465.28 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[4-(diethoxyphosphorylmethyl)phenyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 18981113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).