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

C20H20BrFN4O — CID 163344964

IUPAC3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
SMILESCc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C20H20BrFN4O/c1-13-24-18-10-16(22)3-4-17(18)20(27)26(13)12-14-6-8-25(9-7-14)19-5-2-15(21)11-23-19/h2-5,10-11,14H,6-9,12H2,1H3
InChIKeyMXNYBIKMXAEJIG-UHFFFAOYSA-N
MW431.31 g/mol
LogP3.92
Rot. Bonds3

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

3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one (PubChem CID 163344964) has the molecular formula C20H20BrFN4O and a molecular weight of 431.31 g/mol. Its IUPAC name is 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
PubChem CID163344964
Molecular FormulaC20H20BrFN4O
Molecular Weight431.31 g/mol
Exact Mass430.08
IUPAC Name3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one
SMILESCc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C20H20BrFN4O/c1-13-24-18-10-16(22)3-4-17(18)20(27)26(13)12-14-6-8-25(9-7-14)19-5-2-15(21)11-23-19/h2-5,10-11,14H,6-9,12H2,1H3
InChIKeyMXNYBIKMXAEJIG-UHFFFAOYSA-N
XLogP3.92
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The IUPAC name of 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one (CID 163344964) is 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one is Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
The InChIKey is MXNYBIKMXAEJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN4O/c1-13-24-18-10-16(22)3-4-17(18)20(27)26(13)12-14-6-8-25(9-7-14)19-5-2-15(21)11-23-19/h2-5,10-11,14H,6-9,12H2,1H3.
What are the key properties of 3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one?
3-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one has a molecular weight of 431.31 g/mol, XLogP of 3.92, 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-2-pyridinyl)piperidin-4-yl]methyl]-7-fluoro-2-methylquinazolin-4-one is sourced from PubChem (CID 163344964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).