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

C25H24FN3O4 — CID 71140511

IUPACoxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCO2)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)33-15-20-5-2-10-32-20/h1,3-4,6-9,11-12,14,20H,2,5,10,13,15,27H2,(H,28,29,30)
InChIKeyQTMQGFVLXXWUDA-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.93
Rot. Bonds7

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

oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (PubChem CID 71140511) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
PubChem CID71140511
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Nameoxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
SMILESNCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCO2)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)33-15-20-5-2-10-32-20/h1,3-4,6-9,11-12,14,20H,2,5,10,13,15,27H2,(H,28,29,30)
InChIKeyQTMQGFVLXXWUDA-UHFFFAOYSA-N
XLogP3.93
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The IUPAC name of oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate (CID 71140511) is oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The canonical SMILES for oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is NCc1ccc(C(=O)Nc2ccncc2F)cc1-c1cccc(C(=O)OCC2CCCO2)c1.
What is the InChIKey of oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
The InChIKey is QTMQGFVLXXWUDA-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)33-15-20-5-2-10-32-20/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 oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate?
oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate has a molecular weight of 449.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate is sourced from PubChem (CID 71140511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).