2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

C23H28FN5O3 — CID 87019545

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H28FN5O3/c24-19-2-4-20(5-3-19)26-11-1-10-25(12-13-26)18-23(30)28-16-14-27(15-17-28)21-6-8-22(9-7-21)29(31)32/h2-9H,1,10-18H2
InChIKeyXFUSUNHUOHUIJK-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.59
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 87019545) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID87019545
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H28FN5O3/c24-19-2-4-20(5-3-19)26-11-1-10-25(12-13-26)18-23(30)28-16-14-27(15-17-28)21-6-8-22(9-7-21)29(31)32/h2-9H,1,10-18H2
InChIKeyXFUSUNHUOHUIJK-UHFFFAOYSA-N
XLogP2.59
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 861157
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 9081888
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995416
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 110688043
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone (CID 87019545) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is O=C(CN1CCCN(c2ccc(F)cc2)CC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is XFUSUNHUOHUIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c24-19-2-4-20(5-3-19)26-11-1-10-25(12-13-26)18-23(30)28-16-14-27(15-17-28)21-6-8-22(9-7-21)29(31)32/h2-9H,1,10-18H2.
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 441.51 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 87019545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).