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

C14H14BrClFN3O — CID 155244462

IUPAC7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one
SMILESCN1CCC(c2nc3c(F)c(Br)c(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H14BrClFN3O/c1-20-4-2-7(3-5-20)13-18-12-8(14(21)19-13)6-9(16)10(15)11(12)17/h6-7H,2-5H2,1H3,(H,18,19,21)
InChIKeyAHHAPUJULKMNMG-UHFFFAOYSA-N
MW374.64 g/mol
LogP3.29
Rot. Bonds1

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

7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one (PubChem CID 155244462) has the molecular formula C14H14BrClFN3O and a molecular weight of 374.64 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one
PubChem CID155244462
Molecular FormulaC14H14BrClFN3O
Molecular Weight374.64 g/mol
Exact Mass373.00
IUPAC Name7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one
SMILESCN1CCC(c2nc3c(F)c(Br)c(Cl)cc3c(=O)[nH]2)CC1
InChIInChI=1S/C14H14BrClFN3O/c1-20-4-2-7(3-5-20)13-18-12-8(14(21)19-13)6-9(16)10(15)11(12)17/h6-7H,2-5H2,1H3,(H,18,19,21)
InChIKeyAHHAPUJULKMNMG-UHFFFAOYSA-N
XLogP3.29
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.64
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-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-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one (CID 155244462) is 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one is CN1CCC(c2nc3c(F)c(Br)c(Cl)cc3c(=O)[nH]2)CC1.
What is the InChIKey of 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
The InChIKey is AHHAPUJULKMNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClFN3O/c1-20-4-2-7(3-5-20)13-18-12-8(14(21)19-13)6-9(16)10(15)11(12)17/h6-7H,2-5H2,1H3,(H,18,19,21).
What are the key properties of 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one?
7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one has a molecular weight of 374.64 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-chloro-8-fluoro-2-(1-methylpiperidin-4-yl)-3H-quinazolin-4-one is sourced from PubChem (CID 155244462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).