5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide

C23H23ClFN5O2 — CID 164546139

IUPAC5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide
SMILESCNCCCNC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C23H23ClFN5O2/c1-26-5-2-6-29-23(31)15-9-14(12-27-13-15)17-11-20(18-10-16(24)3-4-19(18)25)30-22-21(17)32-8-7-28-22/h3-4,9-13,26H,2,5-8H2,1H3,(H,28,30)(H,29,31)
InChIKeyJVEOJXIVXVOIHX-UHFFFAOYSA-N
MW455.92 g/mol
LogP3.75
Rot. Bonds7

About 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide

5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide (PubChem CID 164546139) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide
PubChem CID164546139
Molecular FormulaC23H23ClFN5O2
Molecular Weight455.92 g/mol
Exact Mass455.15
IUPAC Name5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide
SMILESCNCCCNC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C23H23ClFN5O2/c1-26-5-2-6-29-23(31)15-9-14(12-27-13-15)17-11-20(18-10-16(24)3-4-19(18)25)30-22-21(17)32-8-7-28-22/h3-4,9-13,26H,2,5-8H2,1H3,(H,28,30)(H,29,31)
InChIKeyJVEOJXIVXVOIHX-UHFFFAOYSA-N
XLogP3.75
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide?
The IUPAC name of 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide (CID 164546139) is 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide is CNCCCNC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1.
What is the InChIKey of 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide?
The InChIKey is JVEOJXIVXVOIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-26-5-2-6-29-23(31)15-9-14(12-27-13-15)17-11-20(18-10-16(24)3-4-19(18)25)30-22-21(17)32-8-7-28-22/h3-4,9-13,26H,2,5-8H2,1H3,(H,28,30)(H,29,31).
What are the key properties of 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide?
5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[3-(methylamino)propyl]pyridine-3-carboxamide is sourced from PubChem (CID 164546139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).