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

C23H22ClFN4O3 — CID 163287443

IUPAC4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
SMILESCCC(CO)NC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C23H22ClFN4O3/c1-2-15(13-30)28-23(31)17-11-26-6-5-20(17)29-7-8-32-22-12-27-19(10-21(22)29)16-9-14(24)3-4-18(16)25/h3-6,9-12,15,30H,2,7-8,13H2,1H3,(H,28,31)
InChIKeyBEVCDKMGGJEPGS-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.97
Rot. Bonds6

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

4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide (PubChem CID 163287443) 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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
PubChem CID163287443
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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide
SMILESCCC(CO)NC(=O)c1cnccc1N1CCOc2cnc(-c3cc(Cl)ccc3F)cc21
InChIInChI=1S/C23H22ClFN4O3/c1-2-15(13-30)28-23(31)17-11-26-6-5-20(17)29-7-8-32-22-12-27-19(10-21(22)29)16-9-14(24)3-4-18(16)25/h3-6,9-12,15,30H,2,7-8,13H2,1H3,(H,28,31)
InChIKeyBEVCDKMGGJEPGS-UHFFFAOYSA-N
XLogP3.97
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

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

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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-(1-hydroxybutan-2-yl)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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide (CID 163287443) is 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(1-hydroxybutan-2-yl)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-(1-hydroxybutan-2-yl)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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide is CCC(CO)NC(=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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide?
The InChIKey is BEVCDKMGGJEPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-2-15(13-30)28-23(31)17-11-26-6-5-20(17)29-7-8-32-22-12-27-19(10-21(22)29)16-9-14(24)3-4-18(16)25/h3-6,9-12,15,30H,2,7-8,13H2,1H3,(H,28,31).
What are the key properties of 4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide?
4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-N-(1-hydroxybutan-2-yl)pyridine-3-carboxamide has a molecular weight of 456.91 g/mol, XLogP of 3.97, 6 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-(1-hydroxybutan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 163287443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).