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

C22H22N2O2 — CID 164964042

IUPAC2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc([C@@H]4CCCCN4)cc3)[nH]c3cccc1c23
InChIInChI=1S/C22H22N2O2/c25-20-13-26-12-17-21-16(20)4-3-6-19(21)24-22(17)15-9-7-14(8-10-15)18-5-1-2-11-23-18/h3-4,6-10,18,23-24H,1-2,5,11-13H2/t18-/m0/s1
InChIKeyNEUIOSXTOLZOMR-SFHVURJKSA-N
MW346.43 g/mol
LogP4.36
Rot. Bonds2

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

2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 164964042) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID164964042
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1COCc2c(-c3ccc([C@@H]4CCCCN4)cc3)[nH]c3cccc1c23
InChIInChI=1S/C22H22N2O2/c25-20-13-26-12-17-21-16(20)4-3-6-19(21)24-22(17)15-9-7-14(8-10-15)18-5-1-2-11-23-18/h3-4,6-10,18,23-24H,1-2,5,11-13H2/t18-/m0/s1
InChIKeyNEUIOSXTOLZOMR-SFHVURJKSA-N
XLogP4.36
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
6-fluoro-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;6-fluoro-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165025265
6-fluoro-2-[4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 155033520
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
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
2-[3-fluoro-4-(2-methylpyrrolidin-2-yl)phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165046172
2-[3-fluoro-5-prop-2-enyl-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 155033514
12,12-dideuterio-2-[3-fluoro-4-[(2R)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164762281
12,12-dideuterio-2-[3-fluoro-4-[(2S)-pyrrolidin-2-yl]phenyl]-11-oxa-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 164762296
(2R)-2-[4-(4-methylphenyl)phenyl]piperidine
CID 165347942
(2S)-2-phenylpiperidine
CID 10997356

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 164964042) is 2-[4-[(2S)-piperidin-2-yl]phenyl]-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-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1COCc2c(-c3ccc([C@@H]4CCCCN4)cc3)[nH]c3cccc1c23.
What is the InChIKey of 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is NEUIOSXTOLZOMR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-20-13-26-12-17-21-16(20)4-3-6-19(21)24-22(17)15-9-7-14(8-10-15)18-5-1-2-11-23-18/h3-4,6-10,18,23-24H,1-2,5,11-13H2/t18-/m0/s1.
What are the key properties of 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 346.43 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-piperidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 164964042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).