3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide

C26H25FN6O2 — CID 118453928

IUPAC3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide
SMILESO=C(NCCCc1cncnc1)c1ccc2nc(N3CCOCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H25FN6O2/c27-21-6-3-19(4-7-21)24-25(33-10-12-35-13-11-33)32-22-8-5-20(14-23(22)31-24)26(34)30-9-1-2-18-15-28-17-29-16-18/h3-8,14-17H,1-2,9-13H2,(H,30,34)
InChIKeyUBWDWOYFONVDFF-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.43
Rot. Bonds7

About 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide

3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide (PubChem CID 118453928) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide
PubChem CID118453928
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide
SMILESO=C(NCCCc1cncnc1)c1ccc2nc(N3CCOCC3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C26H25FN6O2/c27-21-6-3-19(4-7-21)24-25(33-10-12-35-13-11-33)32-22-8-5-20(14-23(22)31-24)26(34)30-9-1-2-18-15-28-17-29-16-18/h3-8,14-17H,1-2,9-13H2,(H,30,34)
InChIKeyUBWDWOYFONVDFF-UHFFFAOYSA-N
XLogP3.43
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide (CID 118453928) is 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide is O=C(NCCCc1cncnc1)c1ccc2nc(N3CCOCC3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide?
The InChIKey is UBWDWOYFONVDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c27-21-6-3-19(4-7-21)24-25(33-10-12-35-13-11-33)32-22-8-5-20(14-23(22)31-24)26(34)30-9-1-2-18-15-28-17-29-16-18/h3-8,14-17H,1-2,9-13H2,(H,30,34).
What are the key properties of 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide?
3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide has a molecular weight of 472.52 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-morpholin-4-yl-N-(3-pyrimidin-5-ylpropyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118453928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).