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

C25H24FN3O4 — CID 71127248

IUPACoxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC2CCCOC2)c1
InChIInChI=1S/C25H24FN3O4/c26-22-14-28-9-8-23(22)29-24(30)17-6-7-19(13-27)21(12-17)16-3-1-4-18(11-16)25(31)33-20-5-2-10-32-15-20/h1,3-4,6-9,11-12,14,20H,2,5,10,13,15,27H2,(H,28,29,30)
InChIKeyYPZQJNJQSCNYGY-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.93
Rot. Bonds6

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

oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 71127248) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameoxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID71127248
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Nameoxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC2CCCOC2)c1
InChIInChI=1S/C25H24FN3O4/c26-22-14-28-9-8-23(22)29-24(30)17-6-7-19(13-27)21(12-17)16-3-1-4-18(11-16)25(31)33-20-5-2-10-32-15-20/h1,3-4,6-9,11-12,14,20H,2,5,10,13,15,27H2,(H,28,29,30)
InChIKeyYPZQJNJQSCNYGY-UHFFFAOYSA-N
XLogP3.93
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 71127248) is oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OC2CCCOC2)c1.
What is the InChIKey of oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is YPZQJNJQSCNYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c26-22-14-28-9-8-23(22)29-24(30)17-6-7-19(13-27)21(12-17)16-3-1-4-18(11-16)25(31)33-20-5-2-10-32-15-20/h1,3-4,6-9,11-12,14,20H,2,5,10,13,15,27H2,(H,28,29,30).
What are the key properties of oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 449.48 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 71127248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).