1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol

C16H22FN3O3 — CID 67853466

IUPAC1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol
SMILESOC1(F)C=CC(ONOC2(N3CCNCC3)C=CC=CC2)=CC1
InChIInChI=1S/C16H22FN3O3/c17-15(21)8-4-14(5-9-15)22-19-23-16(6-2-1-3-7-16)20-12-10-18-11-13-20/h1-6,8,18-19,21H,7,9-13H2
InChIKeyXKZXOQGYLZHWGA-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.06
Rot. Bonds5

About 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol

1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol (PubChem CID 67853466) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol
PubChem CID67853466
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol
SMILESOC1(F)C=CC(ONOC2(N3CCNCC3)C=CC=CC2)=CC1
InChIInChI=1S/C16H22FN3O3/c17-15(21)8-4-14(5-9-15)22-19-23-16(6-2-1-3-7-16)20-12-10-18-11-13-20/h1-6,8,18-19,21H,7,9-13H2
InChIKeyXKZXOQGYLZHWGA-UHFFFAOYSA-N
XLogP1.06
TPSA65.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol (CID 67853466) is 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol is OC1(F)C=CC(ONOC2(N3CCNCC3)C=CC=CC2)=CC1.
What is the InChIKey of 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol?
The InChIKey is XKZXOQGYLZHWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c17-15(21)8-4-14(5-9-15)22-19-23-16(6-2-1-3-7-16)20-12-10-18-11-13-20/h1-6,8,18-19,21H,7,9-13H2.
What are the key properties of 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol?
1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol has a molecular weight of 323.37 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(1-piperazin-1-ylcyclohexa-2,4-dien-1-yl)oxyamino]oxycyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67853466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).