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

C21H20FN5O — CID 146585406

IUPAC6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
SMILESCc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1
InChIInChI=1S/C21H20FN5O/c1-11-7-14(10-18-19(11)24-12(2)28-18)15-8-16(22)20-17(9-15)26-27-21(25-20)13-3-5-23-6-4-13/h7-10,13,23H,3-6H2,1-2H3
InChIKeySYVZLDZJERHZBY-UHFFFAOYSA-N
MW377.42 g/mol
LogP4.06
Rot. Bonds2

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

6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole (PubChem CID 146585406) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
PubChem CID146585406
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole
SMILESCc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1
InChIInChI=1S/C21H20FN5O/c1-11-7-14(10-18-19(11)24-12(2)28-18)15-8-16(22)20-17(9-15)26-27-21(25-20)13-3-5-23-6-4-13/h7-10,13,23H,3-6H2,1-2H3
InChIKeySYVZLDZJERHZBY-UHFFFAOYSA-N
XLogP4.06
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
The IUPAC name of 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole (CID 146585406) is 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
The canonical SMILES for 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole is Cc1nc2c(C)cc(-c3cc(F)c4nc(C5CCNCC5)nnc4c3)cc2o1.
What is the InChIKey of 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
The InChIKey is SYVZLDZJERHZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-11-7-14(10-18-19(11)24-12(2)28-18)15-8-16(22)20-17(9-15)26-27-21(25-20)13-3-5-23-6-4-13/h7-10,13,23H,3-6H2,1-2H3.
What are the key properties of 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole?
6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole has a molecular weight of 377.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-3-piperidin-4-yl-1,2,4-benzotriazin-7-yl)-2,4-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 146585406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).