(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C19H20FN3O5 — CID 1312765

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20FN3O5/c1-27-17-11-13(16(23(25)26)12-18(17)28-2)19(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyWWQGPCZPSIRUIF-UHFFFAOYSA-N
MW389.38 g/mol
LogP2.71
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 1312765) has the molecular formula C19H20FN3O5 and a molecular weight of 389.38 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID1312765
Molecular FormulaC19H20FN3O5
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H20FN3O5/c1-27-17-11-13(16(23(25)26)12-18(17)28-2)19(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)20/h3-6,11-12H,7-10H2,1-2H3
InChIKeyWWQGPCZPSIRUIF-UHFFFAOYSA-N
XLogP2.71
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
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

[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294
(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
(4,5-dimethoxy-2-nitrophenyl)-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630171
[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 51132499
(4,5-dimethoxy-2-nitrophenyl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121060494
(2-chlorophenyl)-[4-(4-fluoro-5-methoxy-2-nitrophenyl)-1,4-diazepan-1-yl]methanone
CID 133360093
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
(3,5-dimethoxy-4-methylphenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 34890492
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
CID 24531603
[2-methoxy-5-nitro-4-(piperidine-1-carbonyl)phenyl] benzoate
CID 89044199

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 1312765) is (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is WWQGPCZPSIRUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O5/c1-27-17-11-13(16(23(25)26)12-18(17)28-2)19(24)22-9-7-21(8-10-22)15-6-4-3-5-14(15)20/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 389.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1312765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).