(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane

C25H27N5O2 — CID 124992430

IUPAC(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane
SMILESc1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4nccn4n3)C2)c1
InChIInChI=1S/C25H27N5O2/c1-2-6-24(32-19-20-4-3-9-26-15-20)22(5-1)17-29-12-13-31-18-21(16-29)14-23-7-8-25-27-10-11-30(25)28-23/h1-11,15,21H,12-14,16-19H2/t21-/m0/s1
InChIKeyPQLOQPMBBUMVOP-NRFANRHFSA-N
MW429.52 g/mol
LogP3.39
Rot. Bonds7

About (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane

(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane (PubChem CID 124992430) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane
PubChem CID124992430
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane
SMILESc1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4nccn4n3)C2)c1
InChIInChI=1S/C25H27N5O2/c1-2-6-24(32-19-20-4-3-9-26-15-20)22(5-1)17-29-12-13-31-18-21(16-29)14-23-7-8-25-27-10-11-30(25)28-23/h1-11,15,21H,12-14,16-19H2/t21-/m0/s1
InChIKeyPQLOQPMBBUMVOP-NRFANRHFSA-N
XLogP3.39
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-6-(quinolin-3-ylmethyl)-1,4-oxazepane
CID 124968385
(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane
CID 125019751
2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 125006498
(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
CID 124943895
(6S)-6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-4-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]-1,4-oxazepane
CID 124964887
(4aR,8aR)-6-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97159786
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone
CID 125000500
(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151422
(6S)-4-benzyl-6-(pyridin-2-ylmethyl)-1,4-oxazepane
CID 125016191
[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110111720
(6S)-4-[(3-methylimidazol-4-yl)methyl]-6-(pyridin-3-ylmethyl)-1,4-oxazepane
CID 124953603
6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-4-[(2-piperidin-1-ylphenyl)methyl]-1,4-oxazepane
CID 110149687

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane?
The IUPAC name of (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane (CID 124992430) is (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane.
What is the SMILES notation for (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane?
The canonical SMILES for (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane is c1cncc(COc2ccccc2CN2CCOC[C@@H](Cc3ccc4nccn4n3)C2)c1.
What is the InChIKey of (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane?
The InChIKey is PQLOQPMBBUMVOP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-6-24(32-19-20-4-3-9-26-15-20)22(5-1)17-29-12-13-31-18-21(16-29)14-23-7-8-25-27-10-11-30(25)28-23/h1-11,15,21H,12-14,16-19H2/t21-/m0/s1.
What are the key properties of (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane?
(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane has a molecular weight of 429.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-4-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 124992430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).