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

C26H28ClFN6O2 — CID 164546125

IUPAC5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCN1CCNCC1)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C26H28ClFN6O2/c27-19-2-3-22(28)21(13-19)23-14-20(24-25(33-23)31-7-11-36-24)17-12-18(16-30-15-17)26(35)32-4-1-8-34-9-5-29-6-10-34/h2-3,12-16,29H,1,4-11H2,(H,31,33)(H,32,35)
InChIKeyFQUCVJQUKJLWRX-UHFFFAOYSA-N
MW511.00 g/mol
LogP3.43
Rot. Bonds7

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

5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide (PubChem CID 164546125) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 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-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide
PubChem CID164546125
Molecular FormulaC26H28ClFN6O2
Molecular Weight511.00 g/mol
Exact Mass510.19
IUPAC Name5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCN1CCNCC1)c1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
InChIInChI=1S/C26H28ClFN6O2/c27-19-2-3-22(28)21(13-19)23-14-20(24-25(33-23)31-7-11-36-24)17-12-18(16-30-15-17)26(35)32-4-1-8-34-9-5-29-6-10-34/h2-3,12-16,29H,1,4-11H2,(H,31,33)(H,32,35)
InChIKeyFQUCVJQUKJLWRX-UHFFFAOYSA-N
XLogP3.43
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide (CID 164546125) is 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)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-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide is O=C(NCCCN1CCNCC1)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-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide?
The InChIKey is FQUCVJQUKJLWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c27-19-2-3-22(28)21(13-19)23-14-20(24-25(33-23)31-7-11-36-24)17-12-18(16-30-15-17)26(35)32-4-1-8-34-9-5-29-6-10-34/h2-3,12-16,29H,1,4-11H2,(H,31,33)(H,32,35).
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-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide?
5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-piperazin-1-ylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 164546125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).