5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one

C13H18BrN3O2 — CID 97226331

IUPAC5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCC[C@H]3OCC[C@H]23)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O2/c1-17-13(18)12(14)10(7-15-17)16-9-3-2-4-11-8(9)5-6-19-11/h7-9,11,16H,2-6H2,1H3/t8-,9-,11-/m1/s1
InChIKeyFMKNZZXPFGQXAU-FXPVBKGRSA-N
MW328.21 g/mol
LogP1.91
Rot. Bonds2

About 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one

5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one (PubChem CID 97226331) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one
PubChem CID97226331
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N[C@@H]2CCC[C@H]3OCC[C@H]23)c(Br)c1=O
InChIInChI=1S/C13H18BrN3O2/c1-17-13(18)12(14)10(7-15-17)16-9-3-2-4-11-8(9)5-6-19-11/h7-9,11,16H,2-6H2,1H3/t8-,9-,11-/m1/s1
InChIKeyFMKNZZXPFGQXAU-FXPVBKGRSA-N
XLogP1.91
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one with MolForge

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Related Compounds

4-bromo-5-[[2-(hydroxymethyl)cyclopentyl]amino]-2-methylpyridazin-3-one
CID 113243966
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CID 103844308
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133364592
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060109
4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
CID 133338214
4-chloro-2-methyl-5-[(2-methylcyclopentyl)amino]pyridazin-3-one
CID 115613233
4-bromo-2-methyl-5-[(2-methylcyclopentyl)methylamino]pyridazin-3-one
CID 107419227
4-chloro-5-[(2-methoxycyclopentyl)amino]-2-methylpyridazin-3-one
CID 113256019
4-bromo-5-[[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]amino]-2-methylpyridazin-3-one
CID 97075099
4-bromo-2-methyl-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 115624182
4-bromo-5-hydrazinyl-2-methylpyridazin-3-one
CID 114443868
4-bromo-2-methyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ylamino)pyridazin-3-one
CID 86942836

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one (CID 97226331) is 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(N[C@@H]2CCC[C@H]3OCC[C@H]23)c(Br)c1=O.
What is the InChIKey of 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is FMKNZZXPFGQXAU-FXPVBKGRSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-17-13(18)12(14)10(7-15-17)16-9-3-2-4-11-8(9)5-6-19-11/h7-9,11,16H,2-6H2,1H3/t8-,9-,11-/m1/s1.
What are the key properties of 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one?
5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 328.21 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]amino]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 97226331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).