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

C18H20N6O2 — CID 124962566

IUPAC[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4n3)C2)cn1
InChIInChI=1S/C18H20N6O2/c1-13-9-21-16(10-20-13)18(25)23-6-7-26-12-14(11-23)8-15-2-3-17-19-4-5-24(17)22-15/h2-5,9-10,14H,6-8,11-12H2,1H3/t14-/m0/s1
InChIKeyHJUQHPRBXWFEGW-AWEZNQCLSA-N
MW352.40 g/mol
LogP1.16
Rot. Bonds3

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

[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone (PubChem CID 124962566) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
PubChem CID124962566
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
SMILESCc1cnc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4n3)C2)cn1
InChIInChI=1S/C18H20N6O2/c1-13-9-21-16(10-20-13)18(25)23-6-7-26-12-14(11-23)8-15-2-3-17-19-4-5-24(17)22-15/h2-5,9-10,14H,6-8,11-12H2,1H3/t14-/m0/s1
InChIKeyHJUQHPRBXWFEGW-AWEZNQCLSA-N
XLogP1.16
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.16
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
[(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]-(1,3-oxazol-5-yl)methanone
CID 125000500
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1H-pyrazol-5-yl)methanone
CID 124966101
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124955083
(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]-(1-phenylcyclopentyl)methanone
CID 124960549
[6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-2-pyridinyl)methanone
CID 110111511
[(6R)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(6-methyl-3-pyridinyl)methanone
CID 125025016
[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)-4-[(6-methyl-2-pyridinyl)methyl]-1,4-oxazepane
CID 124943895
(5-methylpyrazin-2-yl)-[(6S)-6-(quinolin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124969677

Frequently Asked Questions

What is the IUPAC name of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
The IUPAC name of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone (CID 124962566) is [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone.
What is the SMILES notation for [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
The canonical SMILES for [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone is Cc1cnc(C(=O)N2CCOC[C@@H](Cc3ccc4nccn4n3)C2)cn1.
What is the InChIKey of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
The InChIKey is HJUQHPRBXWFEGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-13-9-21-16(10-20-13)18(25)23-6-7-26-12-14(11-23)8-15-2-3-17-19-4-5-24(17)22-15/h2-5,9-10,14H,6-8,11-12H2,1H3/t14-/m0/s1.
What are the key properties of [(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone?
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone has a molecular weight of 352.40 g/mol, XLogP of 1.16, 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]-(5-methylpyrazin-2-yl)methanone is sourced from PubChem (CID 124962566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).