[4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

C26H32N4O2 — CID 155984435

IUPAC[4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCCC(Cc4cn5ccnc5cn4)CC3)CCOCC2)c1
InChIInChI=1S/C26H32N4O2/c1-20-4-2-6-22(16-20)26(8-14-32-15-9-26)25(31)29-11-3-5-21(7-12-29)17-23-19-30-13-10-27-24(30)18-28-23/h2,4,6,10,13,16,18-19,21H,3,5,7-9,11-12,14-15,17H2,1H3
InChIKeyBRHJDVUWJMGQAK-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.96
Rot. Bonds4

About [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone

[4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (PubChem CID 155984435) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
PubChem CID155984435
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name[4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
SMILESCc1cccc(C2(C(=O)N3CCCC(Cc4cn5ccnc5cn4)CC3)CCOCC2)c1
InChIInChI=1S/C26H32N4O2/c1-20-4-2-6-22(16-20)26(8-14-32-15-9-26)25(31)29-11-3-5-21(7-12-29)17-23-19-30-13-10-27-24(30)18-28-23/h2,4,6,10,13,16,18-19,21H,3,5,7-9,11-12,14-15,17H2,1H3
InChIKeyBRHJDVUWJMGQAK-UHFFFAOYSA-N
XLogP3.96
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-4-(imidazo[1,2-a]pyridin-8-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 124946519
[4-(3,5-dimethylphenyl)oxan-4-yl]-[4-(imidazo[1,2-b]pyridazin-6-ylmethyl)azepan-1-yl]methanone
CID 110150306
1-[(4S)-4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-2,2-diphenylpropan-1-one
CID 124979360
[4-(isoquinolin-8-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149312
[4-(3-fluorophenyl)oxan-4-yl]-[(4R)-4-(quinolin-8-ylmethyl)azepan-1-yl]methanone
CID 125004099
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 155984439
[1-(2-fluorophenyl)cyclopentyl]-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124960652
[(4S)-4-(isoquinolin-7-ylmethyl)azepan-1-yl]-(4-phenyloxan-4-yl)methanone
CID 124977011
[4-(3-methylphenyl)oxan-4-yl]-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149466
1-[(6S)-6-(imidazo[1,2-a]pyrazin-6-ylmethyl)-1,4-oxazepan-4-yl]-2-(oxan-4-yl)ethanone
CID 125016766
(4-aminopiperidin-1-yl)-[1-(3-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119376299
[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149301

Frequently Asked Questions

What is the IUPAC name of [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The IUPAC name of [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone (CID 155984435) is [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The canonical SMILES for [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is Cc1cccc(C2(C(=O)N3CCCC(Cc4cn5ccnc5cn4)CC3)CCOCC2)c1.
What is the InChIKey of [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
The InChIKey is BRHJDVUWJMGQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-20-4-2-6-22(16-20)26(8-14-32-15-9-26)25(31)29-11-3-5-21(7-12-29)17-23-19-30-13-10-27-24(30)18-28-23/h2,4,6,10,13,16,18-19,21H,3,5,7-9,11-12,14-15,17H2,1H3.
What are the key properties of [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone?
[4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone has a molecular weight of 432.57 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(imidazo[1,2-a]pyrazin-6-ylmethyl)azepan-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 155984435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).