1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane

C16H23FN4O2 — CID 2929455

IUPAC1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
SMILESO=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1
InChIInChI=1S/C16H23FN4O2/c17-13-11-16(21(22)23)15(20-9-5-18-6-10-20)12-14(13)19-7-3-1-2-4-8-19/h11-12,18H,1-10H2
InChIKeyNMUJONASFBFSLI-UHFFFAOYSA-N
MW322.38 g/mol
LogP2.52
Rot. Bonds3

About 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane

1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane (PubChem CID 2929455) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane.

Molecular Properties

Compound Name1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
PubChem CID2929455
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Name1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
SMILESO=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1
InChIInChI=1S/C16H23FN4O2/c17-13-11-16(21(22)23)15(20-9-5-18-6-10-20)12-14(13)19-7-3-1-2-4-8-19/h11-12,18H,1-10H2
InChIKeyNMUJONASFBFSLI-UHFFFAOYSA-N
XLogP2.52
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
1-[2,4-dinitro-5-(1,4,7,10-tetrazacyclododec-1-yl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 11713183
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-(4-fluoro-2-nitrophenyl)piperazine
CID 2737435
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine;piperidine
CID 158564580
1-(3-fluoro-2-nitrophenyl)piperazine
CID 53255788
1-(5-chloro-2,4-dinitrophenyl)azepane
CID 2842391
1,3-diethyl-5-nitro-6-piperazin-1-ylbenzimidazol-2-one
CID 2957371

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane?
The IUPAC name of 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane (CID 2929455) is 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane.
What is the SMILES notation for 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane?
The canonical SMILES for 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane is O=[N+]([O-])c1cc(F)c(N2CCCCCC2)cc1N1CCNCC1.
What is the InChIKey of 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane?
The InChIKey is NMUJONASFBFSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2/c17-13-11-16(21(22)23)15(20-9-5-18-6-10-20)12-14(13)19-7-3-1-2-4-8-19/h11-12,18H,1-10H2.
What are the key properties of 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane?
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane has a molecular weight of 322.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane is sourced from PubChem (CID 2929455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).