1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane

C17H25FN4O2 — CID 2928407

IUPAC1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane
SMILESCN1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25FN4O2/c1-19-8-10-21(11-9-19)16-13-15(14(18)12-17(16)22(23)24)20-6-4-2-3-5-7-20/h12-13H,2-11H2,1H3
InChIKeyOXHLKKWMHZCRJW-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.87
Rot. Bonds3

About 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane

1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane (PubChem CID 2928407) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane.

Molecular Properties

Compound Name1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane
PubChem CID2928407
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC Name1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane
SMILESCN1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H25FN4O2/c1-19-8-10-21(11-9-19)16-13-15(14(18)12-17(16)22(23)24)20-6-4-2-3-5-7-20/h12-13H,2-11H2,1H3
InChIKeyOXHLKKWMHZCRJW-UHFFFAOYSA-N
XLogP2.87
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.87
H-Bond Donors ≤ 50
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

5-(4-Methylpiperazin-1-yl)-2-nitroaniline
CID 2760034
1-(2,4-Dinitrophenyl)piperidine
CID 225454
N,N-Diethyl-2,4-dinitroaniline
CID 70045
N-ethyl-5-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 2974347
2-Nitro-5-(1-piperazinyl)aniline
CID 602112
N,N-Diethyl-5-fluoro-2,4-dinitrobenzenamine
CID 81328
N,N-dimethyl-2,4,6-trinitroaniline
CID 75610
1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
1,4-Bis(2,4-dinitrophenyl)piperazine
CID 98893
Cambridge id 5931857
CID 2877232
1-Methyl-4-(4-nitro-3-(piperidin-1-yl)phenyl)piperazine
CID 2885704
1-{4-[4-Fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}propan-1-one
CID 2877295

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane?
The IUPAC name of 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane (CID 2928407) is 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane.
What is the SMILES notation for 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane?
The canonical SMILES for 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane is CN1CCN(c2cc(N3CCCCCC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane?
The InChIKey is OXHLKKWMHZCRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-19-8-10-21(11-9-19)16-13-15(14(18)12-17(16)22(23)24)20-6-4-2-3-5-7-20/h12-13H,2-11H2,1H3.
What are the key properties of 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane?
1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane has a molecular weight of 336.41 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(4-methylpiperazin-1-yl)-4-nitrophenyl]azepane is sourced from PubChem (CID 2928407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).