methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate

C25H22FN3O3 — CID 58415276

IUPACmethyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ncccn5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H22FN3O3/c1-31-25(30)19-14-29(15-19)13-17-3-5-20(21(26)10-17)23-12-18-9-16(4-6-22(18)32-23)11-24-27-7-2-8-28-24/h2-10,12,19H,11,13-15H2,1H3
InChIKeyLEQKFMGURNZNQY-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.22
Rot. Bonds6

About methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate

methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 58415276) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID58415276
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Namemethyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ncccn5)ccc4o3)c(F)c2)C1
InChIInChI=1S/C25H22FN3O3/c1-31-25(30)19-14-29(15-19)13-17-3-5-20(21(26)10-17)23-12-18-9-16(4-6-22(18)32-23)11-24-27-7-2-8-28-24/h2-10,12,19H,11,13-15H2,1H3
InChIKeyLEQKFMGURNZNQY-UHFFFAOYSA-N
XLogP4.22
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate (CID 58415276) is methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(-c3cc4cc(Cc5ncccn5)ccc4o3)c(F)c2)C1.
What is the InChIKey of methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is LEQKFMGURNZNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-31-25(30)19-14-29(15-19)13-17-3-5-20(21(26)10-17)23-12-18-9-16(4-6-22(18)32-23)11-24-27-7-2-8-28-24/h2-10,12,19H,11,13-15H2,1H3.
What are the key properties of methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 431.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-fluoro-4-[5-(pyrimidin-2-ylmethyl)-1-benzofuran-2-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 58415276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).