2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine

C31H24FN3O — CID 174450136

IUPAC2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine
SMILESFc1cc(CC2(Cc3ccncc3)c3ccccc3Oc3c(C4=CC=CC=CN4)cccc32)ccn1
InChIInChI=1S/C31H24FN3O/c32-29-19-23(14-18-35-29)21-31(20-22-12-16-33-17-13-22)25-8-3-4-11-28(25)36-30-24(7-6-9-26(30)31)27-10-2-1-5-15-34-27/h1-19,34H,20-21H2
InChIKeyQWFPMANEYIJFFV-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.51
Rot. Bonds5

About 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine

2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine (PubChem CID 174450136) has the molecular formula C31H24FN3O and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine.

Molecular Properties

Compound Name2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine
PubChem CID174450136
Molecular FormulaC31H24FN3O
Molecular Weight473.55 g/mol
Exact Mass473.19
IUPAC Name2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine
SMILESFc1cc(CC2(Cc3ccncc3)c3ccccc3Oc3c(C4=CC=CC=CN4)cccc32)ccn1
InChIInChI=1S/C31H24FN3O/c32-29-19-23(14-18-35-29)21-31(20-22-12-16-33-17-13-22)25-8-3-4-11-28(25)36-30-24(7-6-9-26(30)31)27-10-2-1-5-15-34-27/h1-19,34H,20-21H2
InChIKeyQWFPMANEYIJFFV-UHFFFAOYSA-N
XLogP6.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sarizotan
CID 6918388
(4s)-2'-(3,6-Dihydro-2h-Pyran-4-Yl)-4'-Fluoro-7'-(2-Fluoropyridin-3-Yl)spiro[1,3-Oxazole-4,9'-Xanthen]-2-Amine
CID 45254900
(2S,3S)-N-[(2-methoxy-5-pyridin-4-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10499614
[3-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618142
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618143
6-Phenyl-7-(piperidin-4-yloxy)isoquinoline
CID 42618144
6-Phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
CID 42618154
2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
CID 129900135
(5Z)-9-fluoro-2,2,4-trimethyl-5-[(3-methyl-2-pyridinyl)methylidene]-1H-chromeno[3,4-f]quinoline
CID 44353994
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-pyridin-2-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464819
(4S)-2'-(3,6-dihydro-2H-pyran-5-yl)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464942
(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 53464943

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine?
The IUPAC name of 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine (CID 174450136) is 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine.
What is the SMILES notation for 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine?
The canonical SMILES for 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine is Fc1cc(CC2(Cc3ccncc3)c3ccccc3Oc3c(C4=CC=CC=CN4)cccc32)ccn1.
What is the InChIKey of 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine?
The InChIKey is QWFPMANEYIJFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN3O/c32-29-19-23(14-18-35-29)21-31(20-22-12-16-33-17-13-22)25-8-3-4-11-28(25)36-30-24(7-6-9-26(30)31)27-10-2-1-5-15-34-27/h1-19,34H,20-21H2.
What are the key properties of 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine?
2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine has a molecular weight of 473.55 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(2-fluoro-4-pyridinyl)methyl]-9-(pyridin-4-ylmethyl)xanthen-4-yl]-1H-azepine is sourced from PubChem (CID 174450136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).