(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one

C17H16N2O3 — CID 10402301

IUPAC(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one
SMILESCC1=[N+]([O-])N2O[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@@]2(c2ccccc2)C1=O
InChIInChI=1S/C17H16N2O3/c1-10-16(20)17(13-5-3-2-4-6-13)14-11-7-8-12(9-11)15(14)22-19(17)18(10)21/h2-8,11-12,14-15H,9H2,1H3/t11-,12+,14+,15-,17-/m0/s1
InChIKeyGCGHPPZABFGKDA-FDCPPYJTSA-N
MW296.33 g/mol
LogP1.79
Rot. Bonds1

About (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one

(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one (PubChem CID 10402301) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one.

Molecular Properties

Compound Name(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one
PubChem CID10402301
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one
SMILESCC1=[N+]([O-])N2O[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@@]2(c2ccccc2)C1=O
InChIInChI=1S/C17H16N2O3/c1-10-16(20)17(13-5-3-2-4-6-13)14-11-7-8-12(9-11)15(14)22-19(17)18(10)21/h2-8,11-12,14-15H,9H2,1H3/t11-,12+,14+,15-,17-/m0/s1
InChIKeyGCGHPPZABFGKDA-FDCPPYJTSA-N
XLogP1.79
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,2R,3R,9R,10R)-6-oxido-4-oxo-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-diene-3,5-dicarboxylate
CID 102426277
methyl (1S,2S,4S,5R,6R)-4-phenyl-3-oxatricyclo[4.2.1.02,5]non-7-ene-4-carboxylate
CID 10538992
(2R,3R,6S,7S,9R,10R,13S,14S)-1,8-diphenyl-15-oxahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadeca-4,11-dien-16-one
CID 177416314
(2S,3aR)-6-oxido-2,3a,5-triphenyl-2,3-dihydropyrazolo[1,5-b][1,2]oxazol-6-ium-4-one
CID 10044656
(1S,2S,3S,6R,7R,8R)-1,8-dichloropentacyclo[6.6.2.13,6.02,7.09,14]heptadeca-4,9,11,13-tetraene-15,16-dione
CID 134937240
(1S,2R,3R,6S,7S,8R,9R,11S)-1,8-diphenyl-12,13-diazapentacyclo[6.3.2.13,6.02,7.09,11]tetradeca-4,12-diene
CID 15467172
(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 165340846
(1R,2R,5S,6R,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 125492867
3,3,4-triphenyl-1-propan-2-yl-4-sulfanylazetidin-2-one
CID 10833174
ethyl (1R,2S,3R,10S,11R)-5,6-dioxo-4,8-diphenyl-9-oxa-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-7,12-diene-3-carboxylate
CID 98336235
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
5-(2,6-dimethylphenyl)-9-hydroxy-6-phenyl-7-oxa-5-azatetracyclo[6.3.0.02,6.03,10]undecan-4-one
CID 43859641

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one?
The IUPAC name of (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one (CID 10402301) is (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one.
What is the SMILES notation for (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one?
The canonical SMILES for (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one is CC1=[N+]([O-])N2O[C@@H]3[C@@H]([C@H]4C=C[C@@H]3C4)[C@@]2(c2ccccc2)C1=O.
What is the InChIKey of (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one?
The InChIKey is GCGHPPZABFGKDA-FDCPPYJTSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10-16(20)17(13-5-3-2-4-6-13)14-11-7-8-12(9-11)15(14)22-19(17)18(10)21/h2-8,11-12,14-15H,9H2,1H3/t11-,12+,14+,15-,17-/m0/s1.
What are the key properties of (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one?
(1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one has a molecular weight of 296.33 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,9S,10S)-5-methyl-6-oxido-3-phenyl-8-oxa-7-aza-6-azoniatetracyclo[8.2.1.02,9.03,7]trideca-5,11-dien-4-one is sourced from PubChem (CID 10402301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).