N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide

C25H26ClFN6O2 — CID 162441380

IUPACN-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C25H26ClFN6O2/c1-31-6-8-32(9-7-31)16-25(34)30-24-13-18(4-5-28-24)33-10-11-35-23-15-29-21(14-22(23)33)19-12-17(26)2-3-20(19)27/h2-5,12-15H,6-11,16H2,1H3,(H,28,30,34)
InChIKeyPGNISVADMDQVLD-UHFFFAOYSA-N
MW496.97 g/mol
LogP3.65
Rot. Bonds5

About N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 162441380) has the molecular formula C25H26ClFN6O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID162441380
Molecular FormulaC25H26ClFN6O2
Molecular Weight496.97 g/mol
Exact Mass496.18
IUPAC NameN-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1
InChIInChI=1S/C25H26ClFN6O2/c1-31-6-8-32(9-7-31)16-25(34)30-24-13-18(4-5-28-24)33-10-11-35-23-15-29-21(14-22(23)33)19-12-17(26)2-3-20(19)27/h2-5,12-15H,6-11,16H2,1H3,(H,28,30,34)
InChIKeyPGNISVADMDQVLD-UHFFFAOYSA-N
XLogP3.65
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.97
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 162441380) is N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1.
What is the InChIKey of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is PGNISVADMDQVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN6O2/c1-31-6-8-32(9-7-31)16-25(34)30-24-13-18(4-5-28-24)33-10-11-35-23-15-29-21(14-22(23)33)19-12-17(26)2-3-20(19)27/h2-5,12-15H,6-11,16H2,1H3,(H,28,30,34).
What are the key properties of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 496.97 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 162441380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).