1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone

C22H25FN4O — CID 70723716

IUPAC1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
SMILESCc1cccn2c(CC(=O)N3CCCN(Cc4ccccc4F)CC3)cnc12
InChIInChI=1S/C22H25FN4O/c1-17-6-4-11-27-19(15-24-22(17)27)14-21(28)26-10-5-9-25(12-13-26)16-18-7-2-3-8-20(18)23/h2-4,6-8,11,15H,5,9-10,12-14,16H2,1H3
InChIKeyATJLRMHXOYHINM-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.06
Rot. Bonds4

About 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone

1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone (PubChem CID 70723716) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
PubChem CID70723716
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
SMILESCc1cccn2c(CC(=O)N3CCCN(Cc4ccccc4F)CC3)cnc12
InChIInChI=1S/C22H25FN4O/c1-17-6-4-11-27-19(15-24-22(17)27)14-21(28)26-10-5-9-25(12-13-26)16-18-7-2-3-8-20(18)23/h2-4,6-8,11,15H,5,9-10,12-14,16H2,1H3
InChIKeyATJLRMHXOYHINM-UHFFFAOYSA-N
XLogP3.06
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
CID 70704986
N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 122565641
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 74245928
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[4-(thiolan-3-yl)-1,4-diazepan-1-yl]ethanone
CID 138806168
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 31114163
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[methyl(pyrazin-2-yl)amino]ethanone
CID 56812296
1-[1-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 56880147
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-phenylethanone;hydrochloride
CID 171151119
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527457
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-1-[2-(pyrrolidine-1-carbonyl)piperazin-1-yl]ethanone
CID 56911408
2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110899232

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The IUPAC name of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone (CID 70723716) is 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The canonical SMILES for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone is Cc1cccn2c(CC(=O)N3CCCN(Cc4ccccc4F)CC3)cnc12.
What is the InChIKey of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
The InChIKey is ATJLRMHXOYHINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-17-6-4-11-27-19(15-24-22(17)27)14-21(28)26-10-5-9-25(12-13-26)16-18-7-2-3-8-20(18)23/h2-4,6-8,11,15H,5,9-10,12-14,16H2,1H3.
What are the key properties of 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone?
1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone has a molecular weight of 380.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone is sourced from PubChem (CID 70723716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).