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

C26H28ClFN6O2 — CID 164546075

IUPAC5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4c3OCCN4)c2)CC1
InChIInChI=1S/C26H28ClFN6O2/c1-33-7-9-34(10-8-33)6-4-31-26(35)18-12-17(15-29-16-18)20-14-23(21-13-19(27)2-3-22(21)28)32-25-24(20)36-11-5-30-25/h2-3,12-16H,4-11H2,1H3,(H,30,32)(H,31,35)
InChIKeyDYEVOZQEJNGKNV-UHFFFAOYSA-N
MW511.00 g/mol
LogP3.38
Rot. Bonds6

About 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide (PubChem CID 164546075) 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-[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
PubChem CID164546075
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-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide
SMILESCN1CCN(CCNC(=O)c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4c3OCCN4)c2)CC1
InChIInChI=1S/C26H28ClFN6O2/c1-33-7-9-34(10-8-33)6-4-31-26(35)18-12-17(15-29-16-18)20-14-23(21-13-19(27)2-3-22(21)28)32-25-24(20)36-11-5-30-25/h2-3,12-16H,4-11H2,1H3,(H,30,32)(H,31,35)
InChIKeyDYEVOZQEJNGKNV-UHFFFAOYSA-N
XLogP3.38
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide (CID 164546075) is 5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-N-[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide is CN1CCN(CCNC(=O)c2cncc(-c3cc(-c4cc(Cl)ccc4F)nc4c3OCCN4)c2)CC1.
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-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is DYEVOZQEJNGKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-33-7-9-34(10-8-33)6-4-31-26(35)18-12-17(15-29-16-18)20-14-23(21-13-19(27)2-3-22(21)28)32-25-24(20)36-11-5-30-25/h2-3,12-16H,4-11H2,1H3,(H,30,32)(H,31,35).
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-[2-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 511.00 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 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-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 164546075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).