4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide

C23H22ClFN4O3 — CID 163287334

IUPAC4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide
SMILESCC(C)(O)CNC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C23H22ClFN4O3/c1-23(2,31)13-28-22(30)16-11-26-6-5-19(16)29-7-8-32-21-12-27-18(10-20(21)29)15-9-14(24)3-4-17(15)25/h3-6,9-12,31H,7-8,13H2,1-2H3,(H,28,30)
InChIKeyGIKMZCGZMDIBFL-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.97
Rot. Bonds5

About 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide

4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide (PubChem CID 163287334) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide
PubChem CID163287334
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide
SMILESCC(C)(O)CNC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C23H22ClFN4O3/c1-23(2,31)13-28-22(30)16-11-26-6-5-19(16)29-7-8-32-21-12-27-18(10-20(21)29)15-9-14(24)3-4-17(15)25/h3-6,9-12,31H,7-8,13H2,1-2H3,(H,28,30)
InChIKeyGIKMZCGZMDIBFL-UHFFFAOYSA-N
XLogP3.97
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide?
The IUPAC name of 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide (CID 163287334) is 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide is CC(C)(O)CNC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21.
What is the InChIKey of 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide?
The InChIKey is GIKMZCGZMDIBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-23(2,31)13-28-22(30)16-11-26-6-5-19(16)29-7-8-32-21-12-27-18(10-20(21)29)15-9-14(24)3-4-17(15)25/h3-6,9-12,31H,7-8,13H2,1-2H3,(H,28,30).
What are the key properties of 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide?
4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxy-2-methylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 163287334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).