[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone

C16H17N5O3 — CID 125000500

IUPAC[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1
InChIInChI=1S/C16H17N5O3/c22-16(14-8-17-11-24-14)20-5-6-23-10-12(9-20)7-13-1-2-15-18-3-4-21(15)19-13/h1-4,8,11-12H,5-7,9-10H2/t12-/m0/s1
InChIKeyRWENNFKVWUBUBA-LBPRGKRZSA-N
MW327.34 g/mol
LogP1.05
Rot. Bonds3

About [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone

[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 125000500) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID125000500
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone
SMILESO=C(c1cnco1)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1
InChIInChI=1S/C16H17N5O3/c22-16(14-8-17-11-24-14)20-5-6-23-10-12(9-20)7-13-1-2-15-18-3-4-21(15)19-13/h1-4,8,11-12H,5-7,9-10H2/t12-/m0/s1
InChIKeyRWENNFKVWUBUBA-LBPRGKRZSA-N
XLogP1.05
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 110111720
[(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]-(1H-pyrazol-5-yl)methanone
CID 124966101
[(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
[1-(2-fluorophenyl)cyclopentyl]-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149148
(1-benzyl-4-methylpiperidin-4-yl)-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110151422
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
[4-(2-fluorophenyl)oxan-4-yl]-[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125020042
2-[[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 125006498
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyrimidin-5-ylmethanone
CID 110111617
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-pyridazin-4-ylmethanone
CID 125023457

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone?
The IUPAC name of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone (CID 125000500) is [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone.
What is the SMILES notation for [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone?
The canonical SMILES for [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone is O=C(c1cnco1)N1CCOC[C@@H](Cc2ccc3nccn3n2)C1.
What is the InChIKey of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is RWENNFKVWUBUBA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-16(14-8-17-11-24-14)20-5-6-23-10-12(9-20)7-13-1-2-15-18-3-4-21(15)19-13/h1-4,8,11-12H,5-7,9-10H2/t12-/m0/s1.
What are the key properties of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone?
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 327.34 g/mol, XLogP of 1.05, 3 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)-1,4-oxazepan-4-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 125000500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).