[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone

C26H32N4O3 — CID 124955083

IUPAC[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCOC[C@H](Cc4ccc5nccn5n4)C3)CCOCC2)c1
InChIInChI=1S/C26H32N4O3/c1-19-13-20(2)15-22(14-19)26(5-10-32-11-6-26)25(31)29-9-12-33-18-21(17-29)16-23-3-4-24-27-7-8-30(24)28-23/h3-4,7-8,13-15,21H,5-6,9-12,16-18H2,1-2H3/t21-/m1/s1
InChIKeyFHERLQXPAVMZAO-OAQYLSRUSA-N
MW448.57 g/mol
LogP3.11
Rot. Bonds4

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

[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 124955083) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID124955083
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCOC[C@H](Cc4ccc5nccn5n4)C3)CCOCC2)c1
InChIInChI=1S/C26H32N4O3/c1-19-13-20(2)15-22(14-19)26(5-10-32-11-6-26)25(31)29-9-12-33-18-21(17-29)16-23-3-4-24-27-7-8-30(24)28-23/h3-4,7-8,13-15,21H,5-6,9-12,16-18H2,1-2H3/t21-/m1/s1
InChIKeyFHERLQXPAVMZAO-OAQYLSRUSA-N
XLogP3.11
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
CID 110150306
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1-phenylcyclopentyl)methanone
CID 124960549
[4-(2-fluorophenyl)oxan-4-yl]-[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125020042
[1-(2-fluorophenyl)cyclopentyl]-[6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149148
[4-(3,5-dimethylphenyl)oxan-4-yl]-[6-(quinolin-3-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 175658039
[(6S)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(5-methylpyrazin-2-yl)methanone
CID 124962566
(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
[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]-(1,3-thiazol-4-yl)methanone
CID 124999156
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone (CID 124955083) is [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is Cc1cc(C)cc(C2(C(=O)N3CCOC[C@H](Cc4ccc5nccn5n4)C3)CCOCC2)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is FHERLQXPAVMZAO-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-19-13-20(2)15-22(14-19)26(5-10-32-11-6-26)25(31)29-9-12-33-18-21(17-29)16-23-3-4-24-27-7-8-30(24)28-23/h3-4,7-8,13-15,21H,5-6,9-12,16-18H2,1-2H3/t21-/m1/s1.
What are the key properties of [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone?
[4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 448.57 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)oxan-4-yl]-[(6R)-6-(imidazo[1,2-b]pyridazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 124955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).