1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride

C17H25ClFN3O3 — CID 119710383

IUPAC1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
SMILESCOCCNCC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-24-12-7-19-13-16(22)20-8-2-9-21(11-10-20)17(23)14-3-5-15(18)6-4-14;/h3-6,19H,2,7-13H2,1H3;1H
InChIKeyCSTJJZYVOZWJFG-UHFFFAOYSA-N
MW373.86 g/mol
LogP1.16
Rot. Bonds6

About 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride (PubChem CID 119710383) has the molecular formula C17H25ClFN3O3 and a molecular weight of 373.86 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
PubChem CID119710383
Molecular FormulaC17H25ClFN3O3
Molecular Weight373.86 g/mol
Exact Mass373.16
IUPAC Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
SMILESCOCCNCC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C17H24FN3O3.ClH/c1-24-12-7-19-13-16(22)20-8-2-9-21(11-10-20)17(23)14-3-5-15(18)6-4-14;/h3-6,19H,2,7-13H2,1H3;1H
InChIKeyCSTJJZYVOZWJFG-UHFFFAOYSA-N
XLogP1.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119710361
2-(cyclopropylmethylamino)-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 119710362
1-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119771193
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119747878
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533747
1-(4-acetyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281707
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride
CID 119727506
2-(2-methoxyethylamino)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 79281462
1-(4-benzyl-1,4-diazepan-1-yl)-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119399445
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119837006
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
4-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120559897

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride (CID 119710383) is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride is COCCNCC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
The InChIKey is CSTJJZYVOZWJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O3.ClH/c1-24-12-7-19-13-16(22)20-8-2-9-21(11-10-20)17(23)14-3-5-15(18)6-4-14;/h3-6,19H,2,7-13H2,1H3;1H.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride?
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride has a molecular weight of 373.86 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyethylamino)ethanone;hydrochloride is sourced from PubChem (CID 119710383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).