3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline

C16H19FN4O2 — CID 10336017

IUPAC3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)c(CCCF)cc2c1
InChIInChI=1S/C16H19FN4O2/c17-5-1-2-12-10-13-11-14(21(22)23)3-4-15(13)19-16(12)20-8-6-18-7-9-20/h3-4,10-11,18H,1-2,5-9H2
InChIKeyBOSJPIZMLDBYRP-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.45
Rot. Bonds5

About 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline

3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline (PubChem CID 10336017) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline.

Molecular Properties

Compound Name3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline
PubChem CID10336017
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline
SMILESO=[N+]([O-])c1ccc2nc(N3CCNCC3)c(CCCF)cc2c1
InChIInChI=1S/C16H19FN4O2/c17-5-1-2-12-10-13-11-14(21(22)23)3-4-15(13)19-16(12)20-8-6-18-7-9-20/h3-4,10-11,18H,1-2,5-9H2
InChIKeyBOSJPIZMLDBYRP-UHFFFAOYSA-N
XLogP2.45
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.45
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

Quipazine
CID 5011
4-Methyl-2-piperazin-1-yl-quinoline
CID 598754
6-Nitroquipazine
CID 5012
4-Bromo-6-nitroquipazine
CID 132590
4-Chloro-6-nitro-2-(piperazin-1-YL)quinoline
CID 10334554
3-Bromo-6-nitro-2-piperazin-1-yl-quinoline
CID 10246440
2-[1,4]Diazepan-1-yl-6-nitro-quinoline
CID 10445930
6-Iodo-2-piperazin-1-yl-quinoline
CID 12044728
2-(3-Methyl-piperazin-1-yl)-6-nitro-quinoline
CID 44286607
4-Iodo-6-nitro-2-piperazin-1-yl-quinoline
CID 44379433
6-Nitro-2-piperazin-1-yl-4-vinyl-quinoline
CID 44379685
4-Benzyl-6-nitro-2-piperazin-1-yl-quinoline
CID 44379687

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline?
The IUPAC name of 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline (CID 10336017) is 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline.
What is the SMILES notation for 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline?
The canonical SMILES for 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline is O=[N+]([O-])c1ccc2nc(N3CCNCC3)c(CCCF)cc2c1.
What is the InChIKey of 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline?
The InChIKey is BOSJPIZMLDBYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c17-5-1-2-12-10-13-11-14(21(22)23)3-4-15(13)19-16(12)20-8-6-18-7-9-20/h3-4,10-11,18H,1-2,5-9H2.
What are the key properties of 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline?
3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline has a molecular weight of 318.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoropropyl)-6-nitro-2-piperazin-1-ylquinoline is sourced from PubChem (CID 10336017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).