3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one

C20H19BrF2N4O — CID 163345012

IUPAC3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
SMILESCc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ncc(Br)cc2F)CC1
InChIInChI=1S/C20H19BrF2N4O/c1-12-25-18-9-15(22)2-3-16(18)20(28)27(12)11-13-4-6-26(7-5-13)19-17(23)8-14(21)10-24-19/h2-3,8-10,13H,4-7,11H2,1H3
InChIKeyIWLRSADPVVMEEJ-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.06
Rot. Bonds3

About 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one

3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one (PubChem CID 163345012) has the molecular formula C20H19BrF2N4O and a molecular weight of 449.30 g/mol. Its IUPAC name is 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
PubChem CID163345012
Molecular FormulaC20H19BrF2N4O
Molecular Weight449.30 g/mol
Exact Mass448.07
IUPAC Name3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
SMILESCc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ncc(Br)cc2F)CC1
InChIInChI=1S/C20H19BrF2N4O/c1-12-25-18-9-15(22)2-3-16(18)20(28)27(12)11-13-4-6-26(7-5-13)19-17(23)8-14(21)10-24-19/h2-3,8-10,13H,4-7,11H2,1H3
InChIKeyIWLRSADPVVMEEJ-UHFFFAOYSA-N
XLogP4.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-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 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The IUPAC name of 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one (CID 163345012) is 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one is Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ncc(Br)cc2F)CC1.
What is the InChIKey of 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The InChIKey is IWLRSADPVVMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF2N4O/c1-12-25-18-9-15(22)2-3-16(18)20(28)27(12)11-13-4-6-26(7-5-13)19-17(23)8-14(21)10-24-19/h2-3,8-10,13H,4-7,11H2,1H3.
What are the key properties of 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one has a molecular weight of 449.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-bromo-3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one is sourced from PubChem (CID 163345012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).