2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine

C34H37FN8O3 — CID 142744940

IUPAC2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
SMILESCOc1ccc(CN2CC(Cc3nnc4ccc(-c5ccc(OCCN6CCN(C)CC6)c(F)c5)nn34)Oc3cccnc32)cc1
InChIInChI=1S/C34H37FN8O3/c1-40-14-16-41(17-15-40)18-19-45-30-11-7-25(20-28(30)35)29-10-12-32-37-38-33(43(32)39-29)21-27-23-42(34-31(46-27)4-3-13-36-34)22-24-5-8-26(44-2)9-6-24/h3-13,20,27H,14-19,21-23H2,1-2H3
InChIKeyVEECZBQEDTWMOL-UHFFFAOYSA-N
MW624.72 g/mol
LogP3.97
Rot. Bonds10

About 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine

2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine (PubChem CID 142744940) has the molecular formula C34H37FN8O3 and a molecular weight of 624.72 g/mol. Its IUPAC name is 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine.

Molecular Properties

Compound Name2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
PubChem CID142744940
Molecular FormulaC34H37FN8O3
Molecular Weight624.72 g/mol
Exact Mass624.30
IUPAC Name2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
SMILESCOc1ccc(CN2CC(Cc3nnc4ccc(-c5ccc(OCCN6CCN(C)CC6)c(F)c5)nn34)Oc3cccnc32)cc1
InChIInChI=1S/C34H37FN8O3/c1-40-14-16-41(17-15-40)18-19-45-30-11-7-25(20-28(30)35)29-10-12-32-37-38-33(43(32)39-29)21-27-23-42(34-31(46-27)4-3-13-36-34)22-24-5-8-26(44-2)9-6-24/h3-13,20,27H,14-19,21-23H2,1-2H3
InChIKeyVEECZBQEDTWMOL-UHFFFAOYSA-N
XLogP3.97
TPSA93.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine?
The IUPAC name of 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine (CID 142744940) is 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine.
What is the SMILES notation for 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine?
The canonical SMILES for 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine is COc1ccc(CN2CC(Cc3nnc4ccc(-c5ccc(OCCN6CCN(C)CC6)c(F)c5)nn34)Oc3cccnc32)cc1.
What is the InChIKey of 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine?
The InChIKey is VEECZBQEDTWMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O3/c1-40-14-16-41(17-15-40)18-19-45-30-11-7-25(20-28(30)35)29-10-12-32-37-38-33(43(32)39-29)21-27-23-42(34-31(46-27)4-3-13-36-34)22-24-5-8-26(44-2)9-6-24/h3-13,20,27H,14-19,21-23H2,1-2H3.
What are the key properties of 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine?
2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine has a molecular weight of 624.72 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-4-[(4-methoxyphenyl)methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 142744940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).