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

C21H20N2O2 — CID 165082211

IUPAC2-[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
SMILES[2H][C@@]1(c2ccc(-c3[nH]c4cccc5c4c3COCC5=O)cc2)CCCN1
InChIInChI=1S/C21H20N2O2/c24-19-12-25-11-16-20-15(19)3-1-4-18(20)23-21(16)14-8-6-13(7-9-14)17-5-2-10-22-17/h1,3-4,6-9,17,22-23H,2,5,10-12H2/t17-/m0/s1/i17D
InChIKeyYPEHINFWKAIPFO-VYIZDPFKSA-N
MW333.41 g/mol
LogP3.97
Rot. Bonds2

About 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

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 (PubChem CID 165082211) has the molecular formula C21H20N2O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID165082211
Molecular FormulaC21H20N2O2
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name2-[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
SMILES[2H][C@@]1(c2ccc(-c3[nH]c4cccc5c4c3COCC5=O)cc2)CCCN1
InChIInChI=1S/C21H20N2O2/c24-19-12-25-11-16-20-15(19)3-1-4-18(20)23-21(16)14-8-6-13(7-9-14)17-5-2-10-22-17/h1,3-4,6-9,17,22-23H,2,5,10-12H2/t17-/m0/s1/i17D
InChIKeyYPEHINFWKAIPFO-VYIZDPFKSA-N
XLogP3.97
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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-[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-(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-[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
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
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-4-[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]phenyl]-11-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 165047132
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H][C@@]1(c2ccc(-c3[nH]c4cccc5c4c3COCC5=O)cc2)CCCN1.
What is the InChIKey of 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?
The InChIKey is YPEHINFWKAIPFO-VYIZDPFKSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-19-12-25-11-16-20-15(19)3-1-4-18(20)23-21(16)14-8-6-13(7-9-14)17-5-2-10-22-17/h1,3-4,6-9,17,22-23H,2,5,10-12H2/t17-/m0/s1/i17D.
What are the key properties of 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?
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 has a molecular weight of 333.41 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165082211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).