N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide

C22H18FN3O4 — CID 10319211

IUPACN-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide
SMILESCOCc1cc(C(=O)Nc2nc3c(OC)ccc(-c4ccc(F)cc4)c3o2)ccn1
InChIInChI=1S/C22H18FN3O4/c1-28-12-16-11-14(9-10-24-16)21(27)26-22-25-19-18(29-2)8-7-17(20(19)30-22)13-3-5-15(23)6-4-13/h3-11H,12H2,1-2H3,(H,25,26,27)
InChIKeyMTUSKDQCKXPIMG-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.44
Rot. Bonds6

About N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide

N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide (PubChem CID 10319211) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide
PubChem CID10319211
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC NameN-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide
SMILESCOCc1cc(C(=O)Nc2nc3c(OC)ccc(-c4ccc(F)cc4)c3o2)ccn1
InChIInChI=1S/C22H18FN3O4/c1-28-12-16-11-14(9-10-24-16)21(27)26-22-25-19-18(29-2)8-7-17(20(19)30-22)13-3-5-15(23)6-4-13/h3-11H,12H2,1-2H3,(H,25,26,27)
InChIKeyMTUSKDQCKXPIMG-UHFFFAOYSA-N
XLogP4.44
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide?
The IUPAC name of N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide (CID 10319211) is N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide is COCc1cc(C(=O)Nc2nc3c(OC)ccc(-c4ccc(F)cc4)c3o2)ccn1.
What is the InChIKey of N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide?
The InChIKey is MTUSKDQCKXPIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c1-28-12-16-11-14(9-10-24-16)21(27)26-22-25-19-18(29-2)8-7-17(20(19)30-22)13-3-5-15(23)6-4-13/h3-11H,12H2,1-2H3,(H,25,26,27).
What are the key properties of N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide?
N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide has a molecular weight of 407.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-fluorophenyl)-4-methoxy-1,3-benzoxazol-2-yl]-2-(methoxymethyl)pyridine-4-carboxamide is sourced from PubChem (CID 10319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).