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

C27H34N4O2 — CID 110150306

IUPAC[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCCC(Cc4ccc5nccn5n4)CC3)CCOCC2)c1
InChIInChI=1S/C27H34N4O2/c1-20-16-21(2)18-23(17-20)27(8-14-33-15-9-27)26(32)30-11-3-4-22(7-12-30)19-24-5-6-25-28-10-13-31(25)29-24/h5-6,10,13,16-18,22H,3-4,7-9,11-12,14-15,19H2,1-2H3
InChIKeyDSQKRNJJLWIHGT-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.27
Rot. Bonds4

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

[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone (PubChem CID 110150306) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
PubChem CID110150306
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
SMILESCc1cc(C)cc(C2(C(=O)N3CCCC(Cc4ccc5nccn5n4)CC3)CCOCC2)c1
InChIInChI=1S/C27H34N4O2/c1-20-16-21(2)18-23(17-20)27(8-14-33-15-9-27)26(32)30-11-3-4-22(7-12-30)19-24-5-6-25-28-10-13-31(25)29-24/h5-6,10,13,16-18,22H,3-4,7-9,11-12,14-15,19H2,1-2H3
InChIKeyDSQKRNJJLWIHGT-UHFFFAOYSA-N
XLogP4.27
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984435
[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
[(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-(4-methoxyphenyl)oxan-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)azepan-1-yl]methanone
CID 110150775
[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]-[4-methoxy-3-(pyridin-4-ylmethylamino)phenyl]methanone
CID 110150941
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
(3S)-1-[4-(3,5-dimethylphenyl)oxane-4-carbonyl]-N-methyl-3-pyridin-2-ylpiperidine-3-carboxamide
CID 124950671
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
2-[1-[1-(3,5-dimethylphenyl)cyclopropanecarbonyl]piperidin-4-yl]acetic acid
CID 119178178

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone (CID 110150306) is [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone is Cc1cc(C)cc(C2(C(=O)N3CCCC(Cc4ccc5nccn5n4)CC3)CCOCC2)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone?
The InChIKey is DSQKRNJJLWIHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-20-16-21(2)18-23(17-20)27(8-14-33-15-9-27)26(32)30-11-3-4-22(7-12-30)19-24-5-6-25-28-10-13-31(25)29-24/h5-6,10,13,16-18,22H,3-4,7-9,11-12,14-15,19H2,1-2H3.
What are the key properties of [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone?
[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone has a molecular weight of 446.60 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110150306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).