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

C22H21ClFN5O2 — CID 164546086

IUPAC5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
SMILESCNCCNC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C22H21ClFN5O2/c1-25-4-5-28-22(30)14-8-13(11-26-12-14)16-10-19(17-9-15(23)2-3-18(17)24)29-21-20(16)31-7-6-27-21/h2-3,8-12,25H,4-7H2,1H3,(H,27,29)(H,28,30)
InChIKeyQJPMWGAWLJGBGI-UHFFFAOYSA-N
MW441.89 g/mol
LogP3.36
Rot. Bonds6

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

5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide (PubChem CID 164546086) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 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-[2-(methylamino)ethyl]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-[2-(methylamino)ethyl]pyridine-3-carboxamide
PubChem CID164546086
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Name5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide
SMILESCNCCNC(=O)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C22H21ClFN5O2/c1-25-4-5-28-22(30)14-8-13(11-26-12-14)16-10-19(17-9-15(23)2-3-18(17)24)29-21-20(16)31-7-6-27-21/h2-3,8-12,25H,4-7H2,1H3,(H,27,29)(H,28,30)
InChIKeyQJPMWGAWLJGBGI-UHFFFAOYSA-N
XLogP3.36
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 53.36
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-[2-(methylamino)ethyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[2-(methylamino)ethyl]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-[2-(methylamino)ethyl]pyridine-3-carboxamide (CID 164546086) is 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(methylamino)ethyl]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-[2-(methylamino)ethyl]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-[2-(methylamino)ethyl]pyridine-3-carboxamide is CNCCNC(=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-[2-(methylamino)ethyl]pyridine-3-carboxamide?
The InChIKey is QJPMWGAWLJGBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-25-4-5-28-22(30)14-8-13(11-26-12-14)16-10-19(17-9-15(23)2-3-18(17)24)29-21-20(16)31-7-6-27-21/h2-3,8-12,25H,4-7H2,1H3,(H,27,29)(H,28,30).
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-[2-(methylamino)ethyl]pyridine-3-carboxamide?
5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(methylamino)ethyl]pyridine-3-carboxamide has a molecular weight of 441.89 g/mol, XLogP of 3.36, 6 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-[2-(methylamino)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 164546086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).