2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine

C25H19FN2O — CID 19606087

IUPAC2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
SMILESFc1cc(CC2(Cc3ccncc3)c3ccccc3Oc3ccccc32)ccn1
InChIInChI=1S/C25H19FN2O/c26-24-15-19(11-14-28-24)17-25(16-18-9-12-27-13-10-18)20-5-1-3-7-22(20)29-23-8-4-2-6-21(23)25/h1-15H,16-17H2
InChIKeyXJFKNXGRYUQNCR-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.49
Rot. Bonds4

About 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine

2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine (PubChem CID 19606087) has the molecular formula C25H19FN2O and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine.

Molecular Properties

Compound Name2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
PubChem CID19606087
Molecular FormulaC25H19FN2O
Molecular Weight382.44 g/mol
Exact Mass382.15
IUPAC Name2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
SMILESFc1cc(CC2(Cc3ccncc3)c3ccccc3Oc3ccccc32)ccn1
InChIInChI=1S/C25H19FN2O/c26-24-15-19(11-14-28-24)17-25(16-18-9-12-27-13-10-18)20-5-1-3-7-22(20)29-23-8-4-2-6-21(23)25/h1-15H,16-17H2
InChIKeyXJFKNXGRYUQNCR-UHFFFAOYSA-N
XLogP5.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine?
The IUPAC name of 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine (CID 19606087) is 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine.
What is the SMILES notation for 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine?
The canonical SMILES for 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine is Fc1cc(CC2(Cc3ccncc3)c3ccccc3Oc3ccccc32)ccn1.
What is the InChIKey of 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine?
The InChIKey is XJFKNXGRYUQNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O/c26-24-15-19(11-14-28-24)17-25(16-18-9-12-27-13-10-18)20-5-1-3-7-22(20)29-23-8-4-2-6-21(23)25/h1-15H,16-17H2.
What are the key properties of 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine?
2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine has a molecular weight of 382.44 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[9-(pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine is sourced from PubChem (CID 19606087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).