2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

C20H22N4O3 — CID 125006498

IUPAC2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOC[C@@H](Cc2ccc3nccn3n2)C1
InChIInChI=1S/C20H22N4O3/c25-20(26)18-4-2-1-3-16(18)13-23-9-10-27-14-15(12-23)11-17-5-6-19-21-7-8-24(19)22-17/h1-8,15H,9-14H2,(H,25,26)/t15-/m0/s1
InChIKeyUGOUKIXMHCZXOF-HNNXBMFYSA-N
MW366.42 g/mol
LogP2.12
Rot. Bonds5

About 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid

2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (PubChem CID 125006498) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
PubChem CID125006498
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCOC[C@@H](Cc2ccc3nccn3n2)C1
InChIInChI=1S/C20H22N4O3/c25-20(26)18-4-2-1-3-16(18)13-23-9-10-27-14-15(12-23)11-17-5-6-19-21-7-8-24(19)22-17/h1-8,15H,9-14H2,(H,25,26)/t15-/m0/s1
InChIKeyUGOUKIXMHCZXOF-HNNXBMFYSA-N
XLogP2.12
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid with MolForge

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Related Compounds

(6R)-4-[[2-(2-fluorophenyl)phenyl]methyl]-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepane
CID 125019751
(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
2-[[6-(pyrrolo[1,2-a]pyrazin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 110111234
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-phenylcyclopentyl)methanone
CID 124960549
(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151422
[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110111720
[(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
[1-(2-fluorophenyl)cyclopentyl]-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149148
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid (CID 125006498) is 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCOC[C@@H](Cc2ccc3nccn3n2)C1.
What is the InChIKey of 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
The InChIKey is UGOUKIXMHCZXOF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O3/c25-20(26)18-4-2-1-3-16(18)13-23-9-10-27-14-15(12-23)11-17-5-6-19-21-7-8-24(19)22-17/h1-8,15H,9-14H2,(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid?
2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid has a molecular weight of 366.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid is sourced from PubChem (CID 125006498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).