9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine

C25H23FN2O2 — CID 23758704

IUPAC9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine
SMILES[H]/N=c1\ccc2c(-c3ccc(OC)c(F)c3)c3ccc(N4CCCCC4)cc3oc-2c1
InChIInChI=1S/C25H23FN2O2/c1-29-22-10-5-16(13-21(22)26)25-19-8-6-17(27)14-23(19)30-24-15-18(7-9-20(24)25)28-11-3-2-4-12-28/h5-10,13-15,27H,2-4,11-12H2,1H3/b27-17+
InChIKeyZYTHZJCYXRESCG-WPWMEQJKSA-N
MW402.47 g/mol
LogP5.82
Rot. Bonds3

About 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine

9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine (PubChem CID 23758704) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine.

Molecular Properties

Compound Name9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine
PubChem CID23758704
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine
SMILES[H]/N=c1\ccc2c(-c3ccc(OC)c(F)c3)c3ccc(N4CCCCC4)cc3oc-2c1
InChIInChI=1S/C25H23FN2O2/c1-29-22-10-5-16(13-21(22)26)25-19-8-6-17(27)14-23(19)30-24-15-18(7-9-20(24)25)28-11-3-2-4-12-28/h5-10,13-15,27H,2-4,11-12H2,1H3/b27-17+
InChIKeyZYTHZJCYXRESCG-WPWMEQJKSA-N
XLogP5.82
TPSA49.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine?
The IUPAC name of 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine (CID 23758704) is 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine.
What is the SMILES notation for 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine?
The canonical SMILES for 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine is [H]/N=c1\ccc2c(-c3ccc(OC)c(F)c3)c3ccc(N4CCCCC4)cc3oc-2c1.
What is the InChIKey of 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine?
The InChIKey is ZYTHZJCYXRESCG-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-29-22-10-5-16(13-21(22)26)25-19-8-6-17(27)14-23(19)30-24-15-18(7-9-20(24)25)28-11-3-2-4-12-28/h5-10,13-15,27H,2-4,11-12H2,1H3/b27-17+.
What are the key properties of 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine?
9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine has a molecular weight of 402.47 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-fluoro-4-methoxyphenyl)-6-piperidin-1-ylxanthen-3-imine is sourced from PubChem (CID 23758704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).