2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

C22H18FN3O2 — CID 24791770

IUPAC2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C22H18FN3O2/c1-26(14-15-5-4-10-24-13-15)22(27)17-8-9-19-20(11-17)28-21(25-19)12-16-6-2-3-7-18(16)23/h2-11,13H,12,14H2,1H3
InChIKeyZBIQOYJLBQIIEE-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.22
Rot. Bonds5

About 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide (PubChem CID 24791770) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
PubChem CID24791770
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
SMILESCN(Cc1cccnc1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C22H18FN3O2/c1-26(14-15-5-4-10-24-13-15)22(27)17-8-9-19-20(11-17)28-21(25-19)12-16-6-2-3-7-18(16)23/h2-11,13H,12,14H2,1H3
InChIKeyZBIQOYJLBQIIEE-UHFFFAOYSA-N
XLogP4.22
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide (CID 24791770) is 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide is CN(Cc1cccnc1)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide?
The InChIKey is ZBIQOYJLBQIIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-26(14-15-5-4-10-24-13-15)22(27)17-8-9-19-20(11-17)28-21(25-19)12-16-6-2-3-7-18(16)23/h2-11,13H,12,14H2,1H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide has a molecular weight of 375.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-methyl-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 24791770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).