(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane

C25H25FN4O — CID 125019751

IUPAC(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane
SMILESFc1ccccc1-c1ccccc1CN1CCOC[C@H](Cc2ccc3nccn3n2)C1
InChIInChI=1S/C25H25FN4O/c26-24-8-4-3-7-23(24)22-6-2-1-5-20(22)17-29-13-14-31-18-19(16-29)15-21-9-10-25-27-11-12-30(25)28-21/h1-12,19H,13-18H2/t19-/m1/s1
InChIKeyXYDOUKGUZKJPGN-LJQANCHMSA-N
MW416.50 g/mol
LogP4.23
Rot. Bonds5

About (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane

(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane (PubChem CID 125019751) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane
PubChem CID125019751
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane
SMILESFc1ccccc1-c1ccccc1CN1CCOC[C@H](Cc2ccc3nccn3n2)C1
InChIInChI=1S/C25H25FN4O/c26-24-8-4-3-7-23(24)22-6-2-1-5-20(22)17-29-13-14-31-18-19(16-29)15-21-9-10-25-27-11-12-30(25)28-21/h1-12,19H,13-18H2/t19-/m1/s1
InChIKeyXYDOUKGUZKJPGN-LJQANCHMSA-N
XLogP4.23
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane with MolForge

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Related Compounds

2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 125006498
(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124992430
(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
CID 124943895
[1-(2-fluorophenyl)cyclopentyl]-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149148
[4-(2-fluorophenyl)oxan-4-yl]-[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125020042
[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110111720
(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151422
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124966101
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone
CID 125000500
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-phenylcyclopentyl)methanone
CID 124960549

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane?
The IUPAC name of (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane (CID 125019751) is (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane?
The canonical SMILES for (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane is Fc1ccccc1-c1ccccc1CN1CCOC[C@H](Cc2ccc3nccn3n2)C1.
What is the InChIKey of (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane?
The InChIKey is XYDOUKGUZKJPGN-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25FN4O/c26-24-8-4-3-7-23(24)22-6-2-1-5-20(22)17-29-13-14-31-18-19(16-29)15-21-9-10-25-27-11-12-30(25)28-21/h1-12,19H,13-18H2/t19-/m1/s1.
What are the key properties of (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane?
(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane has a molecular weight of 416.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 125019751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).