7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

C18H19FN6O3 — CID 3624411

IUPAC7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCN(C)c1cc(N2CCN(c3ccc(F)cc3)CC2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C18H19FN6O3/c1-22(2)15-11-14(16-17(21-28-20-16)18(15)25(26)27)24-9-7-23(8-10-24)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3
InChIKeyTVSHRNHCQOGUSH-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.66
Rot. Bonds4

About 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine

7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 3624411) has the molecular formula C18H19FN6O3 and a molecular weight of 386.39 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID3624411
Molecular FormulaC18H19FN6O3
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC Name7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESCN(C)c1cc(N2CCN(c3ccc(F)cc3)CC2)c2nonc2c1[N+](=O)[O-]
InChIInChI=1S/C18H19FN6O3/c1-22(2)15-11-14(16-17(21-28-20-16)18(15)25(26)27)24-9-7-23(8-10-24)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3
InChIKeyTVSHRNHCQOGUSH-UHFFFAOYSA-N
XLogP2.66
TPSA91.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

7-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3710499
2-[[7-(3,5-dimethylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]-methylamino]ethanol
CID 5053814
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
N,N-dibenzyl-5-(4-methylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 3696532
N-methyl-N-(1-methylpiperidin-4-yl)-4-nitro-5-pyrrolidin-1-yl-2,1,3-benzoxadiazol-7-amine
CID 3724954
7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
4-[4-(2-fluorophenyl)piperazin-1-yl]-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidine
CID 22538453
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
N-(4-ethoxyphenyl)-7-morpholin-4-yl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2937325
3-[[7-(4-methylpiperidin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]phenol
CID 3720812
5-(azepan-1-yl)-7-chloro-4-nitro-2,1,3-benzoxadiazole
CID 2772108
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 2959623

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 3624411) is 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine is CN(C)c1cc(N2CCN(c3ccc(F)cc3)CC2)c2nonc2c1[N+](=O)[O-].
What is the InChIKey of 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is TVSHRNHCQOGUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3/c1-22(2)15-11-14(16-17(21-28-20-16)18(15)25(26)27)24-9-7-23(8-10-24)13-5-3-12(19)4-6-13/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine?
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 386.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 3624411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).