4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole

C20H17F2N5O — CID 146585465

IUPAC4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(F)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1
InChIInChI=1S/C20H17F2N5O/c1-10-24-19-15(22)7-13(9-17(19)28-10)12-6-14(21)18-16(8-12)26-27-20(25-18)11-2-4-23-5-3-11/h6-9,11,23H,2-5H2,1H3
InChIKeySTMWWHWHLBYJLM-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.89
Rot. Bonds2

About 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole

4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole (PubChem CID 146585465) has the molecular formula C20H17F2N5O and a molecular weight of 381.39 g/mol. Its IUPAC name is 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole
PubChem CID146585465
Molecular FormulaC20H17F2N5O
Molecular Weight381.39 g/mol
Exact Mass381.14
IUPAC Name4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole
SMILESCc1nc2c(F)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1
InChIInChI=1S/C20H17F2N5O/c1-10-24-19-15(22)7-13(9-17(19)28-10)12-6-14(21)18-16(8-12)26-27-20(25-18)11-2-4-23-5-3-11/h6-9,11,23H,2-5H2,1H3
InChIKeySTMWWHWHLBYJLM-UHFFFAOYSA-N
XLogP3.89
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole?
The IUPAC name of 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole (CID 146585465) is 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole?
The canonical SMILES for 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole is Cc1nc2c(F)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1.
What is the InChIKey of 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole?
The InChIKey is STMWWHWHLBYJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5O/c1-10-24-19-15(22)7-13(9-17(19)28-10)12-6-14(21)18-16(8-12)26-27-20(25-18)11-2-4-23-5-3-11/h6-9,11,23H,2-5H2,1H3.
What are the key properties of 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole?
4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole has a molecular weight of 381.39 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 146585465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).