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

C21H18ClFN4O3 — CID 163287410

IUPAC4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCO)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C21H18ClFN4O3/c22-13-1-2-16(23)14(9-13)17-10-19-20(12-26-17)30-8-6-27(19)18-3-4-24-11-15(18)21(29)25-5-7-28/h1-4,9-12,28H,5-8H2,(H,25,29)
InChIKeyKIHGQYWGDDQENN-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.19
Rot. Bonds5

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

4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide (PubChem CID 163287410) has the molecular formula C21H18ClFN4O3 and a molecular weight of 428.85 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-hydroxyethyl)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-hydroxyethyl)pyridine-3-carboxamide
PubChem CID163287410
Molecular FormulaC21H18ClFN4O3
Molecular Weight428.85 g/mol
Exact Mass428.11
IUPAC Name4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
SMILESO=C(NCCO)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C21H18ClFN4O3/c22-13-1-2-16(23)14(9-13)17-10-19-20(12-26-17)30-8-6-27(19)18-3-4-24-11-15(18)21(29)25-5-7-28/h1-4,9-12,28H,5-8H2,(H,25,29)
InChIKeyKIHGQYWGDDQENN-UHFFFAOYSA-N
XLogP3.19
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.19
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-hydroxyethyl)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-hydroxyethyl)pyridine-3-carboxamide (CID 163287410) is 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxyethyl)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-hydroxyethyl)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-hydroxyethyl)pyridine-3-carboxamide is O=C(NCCO)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-hydroxyethyl)pyridine-3-carboxamide?
The InChIKey is KIHGQYWGDDQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O3/c22-13-1-2-16(23)14(9-13)17-10-19-20(12-26-17)30-8-6-27(19)18-3-4-24-11-15(18)21(29)25-5-7-28/h1-4,9-12,28H,5-8H2,(H,25,29).
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-hydroxyethyl)pyridine-3-carboxamide?
4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(2-hydroxyethyl)pyridine-3-carboxamide has a molecular weight of 428.85 g/mol, XLogP of 3.19, 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-hydroxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 163287410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).