2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C22H21FN2O2 — CID 165086913

IUPAC2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc(C4CCCNC4)cc3F)[nH]c3cccc1c23
InChIInChI=1S/C22H21FN2O2/c23-18-9-13(14-3-2-8-24-10-14)6-7-15(18)22-17-11-27-12-20(26)16-4-1-5-19(25-22)21(16)17/h1,4-7,9,14,24-25H,2-3,8,10-12H2
InChIKeyGPBNVIMFDLWIEZ-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.15
Rot. Bonds2

About 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 165086913) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID165086913
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc(C4CCCNC4)cc3F)[nH]c3cccc1c23
InChIInChI=1S/C22H21FN2O2/c23-18-9-13(14-3-2-8-24-10-14)6-7-15(18)22-17-11-27-12-20(26)16-4-1-5-19(25-22)21(16)17/h1,4-7,9,14,24-25H,2-3,8,10-12H2
InChIKeyGPBNVIMFDLWIEZ-UHFFFAOYSA-N
XLogP4.15
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

2-[2-fluoro-4-[(3S)-piperidin-3-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164995097
2-(4-cyclopentyl-2-fluorophenyl)-6-fluoro-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165088028
2-[4-[(2S)-2-deuteriopyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165082211
12,12-dideuterio-2-[4-(2-deuteriopyrrolidin-2-yl)-3-fluorophenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165108492
6-fluoro-2-[4-[(3R)-piperidin-3-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 155033800
2-[6-[(2R)-pyrrolidin-2-yl]-3-pyridinyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;2-[6-[(2S)-pyrrolidin-2-yl]-3-pyridinyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164985404
2-fluoro-4-piperidin-3-ylphenol
CID 82606236
2-fluoro-4-piperidin-3-ylbenzaldehyde;hydrochloride
CID 175797855
(3S)-3-(3-fluorophenyl)piperidine;hydrochloride
CID 45074276
3-[4-fluoro-3-(2-fluorophenyl)phenyl]pyrrolidine
CID 117401616
2-fluoro-5-[(3S)-piperidin-3-yl]aniline
CID 93478585
3-piperidin-3-ylbenzenethiol
CID 116988736

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 165086913) is 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1COCc2c(-c3ccc(C4CCCNC4)cc3F)[nH]c3cccc1c23.
What is the InChIKey of 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is GPBNVIMFDLWIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c23-18-9-13(14-3-2-8-24-10-14)6-7-15(18)22-17-11-27-12-20(26)16-4-1-5-19(25-22)21(16)17/h1,4-7,9,14,24-25H,2-3,8,10-12H2.
What are the key properties of 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 364.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-piperidin-3-ylphenyl)-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 165086913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).