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

C22H20ClFN4O3 — CID 163287388

IUPAC4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C22H20ClFN4O3/c1-13(29)10-27-22(30)16-11-25-5-4-19(16)28-6-7-31-21-12-26-18(9-20(21)28)15-8-14(23)2-3-17(15)24/h2-5,8-9,11-13,29H,6-7,10H2,1H3,(H,27,30)
InChIKeyNVWUKKDRHOJYNU-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.58
Rot. Bonds5

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

4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxypropyl)pyridine-3-carboxamide (PubChem CID 163287388) has the molecular formula C22H20ClFN4O3 and a molecular weight of 442.88 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-hydroxypropyl)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-hydroxypropyl)pyridine-3-carboxamide
PubChem CID163287388
Molecular FormulaC22H20ClFN4O3
Molecular Weight442.88 g/mol
Exact Mass442.12
IUPAC Name4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxypropyl)pyridine-3-carboxamide
SMILESCC(O)CNC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C22H20ClFN4O3/c1-13(29)10-27-22(30)16-11-25-5-4-19(16)28-6-7-31-21-12-26-18(9-20(21)28)15-8-14(23)2-3-17(15)24/h2-5,8-9,11-13,29H,6-7,10H2,1H3,(H,27,30)
InChIKeyNVWUKKDRHOJYNU-UHFFFAOYSA-N
XLogP3.58
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.58
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-hydroxypropyl)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-hydroxypropyl)pyridine-3-carboxamide (CID 163287388) is 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)pyridine-3-carboxamide is CC(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-hydroxypropyl)pyridine-3-carboxamide?
The InChIKey is NVWUKKDRHOJYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3/c1-13(29)10-27-22(30)16-11-25-5-4-19(16)28-6-7-31-21-12-26-18(9-20(21)28)15-8-14(23)2-3-17(15)24/h2-5,8-9,11-13,29H,6-7,10H2,1H3,(H,27,30).
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-hydroxypropyl)pyridine-3-carboxamide?
4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxypropyl)pyridine-3-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 3.58, 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-hydroxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 163287388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).