7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one

C15H16BrFIN3O — CID 155244550

IUPAC7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one
SMILESCCN1CCC(c2nc3c(F)c(Br)c(I)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C15H16BrFIN3O/c1-2-21-5-3-8(4-6-21)14-19-13-9(15(22)20-14)7-10(18)11(16)12(13)17/h7-8H,2-6H2,1H3,(H,19,20,22)
InChIKeyYLIIUFDOAOIUQE-UHFFFAOYSA-N
MW480.12 g/mol
LogP3.63
Rot. Bonds2

About 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one

7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one (PubChem CID 155244550) has the molecular formula C15H16BrFIN3O and a molecular weight of 480.12 g/mol. Its IUPAC name is 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one
PubChem CID155244550
Molecular FormulaC15H16BrFIN3O
Molecular Weight480.12 g/mol
Exact Mass478.95
IUPAC Name7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one
SMILESCCN1CCC(c2nc3c(F)c(Br)c(I)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C15H16BrFIN3O/c1-2-21-5-3-8(4-6-21)14-19-13-9(15(22)20-14)7-10(18)11(16)12(13)17/h7-8H,2-6H2,1H3,(H,19,20,22)
InChIKeyYLIIUFDOAOIUQE-UHFFFAOYSA-N
XLogP3.63
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-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-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one (CID 155244550) is 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one is CCN1CCC(c2nc3c(F)c(Br)c(I)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one?
The InChIKey is YLIIUFDOAOIUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFIN3O/c1-2-21-5-3-8(4-6-21)14-19-13-9(15(22)20-14)7-10(18)11(16)12(13)17/h7-8H,2-6H2,1H3,(H,19,20,22).
What are the key properties of 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one?
7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one has a molecular weight of 480.12 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(1-ethylpiperidin-4-yl)-8-fluoro-6-iodo-3H-quinazolin-4-one is sourced from PubChem (CID 155244550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).