1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone

C23H25FN4O5 — CID 11396919

IUPAC1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C23H25FN4O5/c1-16(29)17-2-4-22(20(24)14-17)25-6-8-27(9-7-25)23(30)19-15-18(28(31)32)3-5-21(19)26-10-12-33-13-11-26/h2-5,14-15H,6-13H2,1H3
InChIKeyNEFFMZJKQNSKMQ-UHFFFAOYSA-N
MW456.47 g/mol
LogP2.74
Rot. Bonds5

About 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 11396919) has the molecular formula C23H25FN4O5 and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
PubChem CID11396919
Molecular FormulaC23H25FN4O5
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C23H25FN4O5/c1-16(29)17-2-4-22(20(24)14-17)25-6-8-27(9-7-25)23(30)19-15-18(28(31)32)3-5-21(19)26-10-12-33-13-11-26/h2-5,14-15H,6-13H2,1H3
InChIKeyNEFFMZJKQNSKMQ-UHFFFAOYSA-N
XLogP2.74
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(3-Fluoro-4-(4-(5-nitro-2-(piperidin-1-yl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11465204
N-[2-(4-morpholinylcarbonyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2211921
1-(5-(4-Morpholinyl)-2-nitrophenyl)ethanone
CID 3481687
1-(3-Fluoro-4-{4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]-1-piperazinyl}phenyl)-1-propanone
CID 2885266
[2-(4-Morpholinyl)-5-nitrophenyl](phenyl)methanone
CID 2898037
4-[2-Nitro-4-(1-piperidinylcarbonyl)phenyl]morpholine
CID 2935629
(E)-3-(dimethylamino)-1-(5-morpholino-2-nitrophenyl)-2-propen-1-one
CID 6305584
(2-Fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2889326
Morpholin-4-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2920052
1-{3-Fluoro-4-[4-(2-fluoro-5-nitrobenzoyl)-1-piperazinyl]phenyl}-1-propanone
CID 2230746
4-[3-Nitro-4-(1-piperidinyl)benzoyl]morpholine
CID 2924697
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone (CID 11396919) is 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is NEFFMZJKQNSKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5/c1-16(29)17-2-4-22(20(24)14-17)25-6-8-27(9-7-25)23(30)19-15-18(28(31)32)3-5-21(19)26-10-12-33-13-11-26/h2-5,14-15H,6-13H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 456.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 11396919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).