oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

C26H26FN3O4 — CID 71134754

IUPACoxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCCO2)c1
InChIInChI=1S/C26H26FN3O4/c27-23-15-29-10-9-24(23)30-25(31)18-7-8-20(14-28)22(13-18)17-4-3-5-19(12-17)26(32)34-16-21-6-1-2-11-33-21/h3-5,7-10,12-13,15,21H,1-2,6,11,14,16,28H2,(H,29,30,31)
InChIKeyVZGDDWLPKWVRME-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.32
Rot. Bonds7

About oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate

oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 71134754) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID71134754
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Nameoxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCCO2)c1
InChIInChI=1S/C26H26FN3O4/c27-23-15-29-10-9-24(23)30-25(31)18-7-8-20(14-28)22(13-18)17-4-3-5-19(12-17)26(32)34-16-21-6-1-2-11-33-21/h3-5,7-10,12-13,15,21H,1-2,6,11,14,16,28H2,(H,29,30,31)
InChIKeyVZGDDWLPKWVRME-UHFFFAOYSA-N
XLogP4.32
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 71134754) is oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCCO2)c1.
What is the InChIKey of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is VZGDDWLPKWVRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-23-15-29-10-9-24(23)30-25(31)18-7-8-20(14-28)22(13-18)17-4-3-5-19(12-17)26(32)34-16-21-6-1-2-11-33-21/h3-5,7-10,12-13,15,21H,1-2,6,11,14,16,28H2,(H,29,30,31).
What are the key properties of oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 463.51 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 71134754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).