1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

C25H29FN4O4 — CID 141113102

IUPAC1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3C3CCCCCN3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O4/c1-17(31)18-6-9-24(22(26)15-18)28-11-13-29(14-12-28)25(32)21-16-19(30(33)34)7-8-20(21)23-5-3-2-4-10-27-23/h6-9,15-16,23,27H,2-5,10-14H2,1H3
InChIKeyRWRNURFMWGXBFE-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.10
Rot. Bonds5

About 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone

1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (PubChem CID 141113102) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
PubChem CID141113102
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3C3CCCCCN3)CC2)c(F)c1
InChIInChI=1S/C25H29FN4O4/c1-17(31)18-6-9-24(22(26)15-18)28-11-13-29(14-12-28)25(32)21-16-19(30(33)34)7-8-20(21)23-5-3-2-4-10-27-23/h6-9,15-16,23,27H,2-5,10-14H2,1H3
InChIKeyRWRNURFMWGXBFE-UHFFFAOYSA-N
XLogP4.10
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-[4-[2-(2-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11259908
1-[4-[4-[2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 59793571
1-[3-fluoro-4-[4-[2-(4-methoxyphenyl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59853645
[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2868624
[4-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
1-[3-fluoro-4-[4-(5-methylsulfanyl-2-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 27035720
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
ethyl 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzoate
CID 59793616
1-[5-fluoro-4-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 2871886
1-[3-fluoro-4-[4-(2-nitrophenyl)piperazin-1-yl]phenyl]ethanone
CID 26447855
1-[3-fluoro-4-[4-[2-(2-methylpyrrolidin-1-yl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59793607
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone (CID 141113102) is 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3C3CCCCCN3)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
The InChIKey is RWRNURFMWGXBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-17(31)18-6-9-24(22(26)15-18)28-11-13-29(14-12-28)25(32)21-16-19(30(33)34)7-8-20(21)23-5-3-2-4-10-27-23/h6-9,15-16,23,27H,2-5,10-14H2,1H3.
What are the key properties of 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone?
1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone has a molecular weight of 468.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(azepan-2-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]ethanone is sourced from PubChem (CID 141113102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).