(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

C22H19NO3 — CID 99721043

IUPAC(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC(=O)[C@H]2c2ccccc21
InChIInChI=1S/C22H19NO3/c1-2-12-7-3-6-10-16(12)23-21(25)19-15-11-17(24)18(20(19)22(23)26)14-9-5-4-8-13(14)15/h3-10,15,18-20H,2,11H2,1H3/t15-,18+,19+,20-/m0/s1
InChIKeyWJJHCBNAEQCNMM-OBZTUIKSSA-N
MW345.40 g/mol
LogP3.21
Rot. Bonds2

About (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione

(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (PubChem CID 99721043) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.

Molecular Properties

Compound Name(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
PubChem CID99721043
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
SMILESCCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC(=O)[C@H]2c2ccccc21
InChIInChI=1S/C22H19NO3/c1-2-12-7-3-6-10-16(12)23-21(25)19-15-11-17(24)18(20(19)22(23)26)14-9-5-4-8-13(14)15/h3-10,15,18-20H,2,11H2,1H3/t15-,18+,19+,20-/m0/s1
InChIKeyWJJHCBNAEQCNMM-OBZTUIKSSA-N
XLogP3.21
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione with MolForge

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Related Compounds

(1R,8R,9S,13R)-11-(2-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124815766
(1R,8R,9R,13R)-11-(2-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98120800
(1S,8R,9R,13S)-11-(2,5-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11905273
(1S,8R,9R,13R)-11-(2,5-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7454050
(1S,8S,9S,13R)-11-(2,5-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98247574
(1S,8R,9S,13R)-11-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 7367675
(1S,8R,9R,13S)-11-(4-ethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11892086
(1R,8R,9S,13R)-11-(2,5-dimethoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124775735
(1R,8R,9R,13S)-11-(2,4,6-trimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124776001
(1R,8R,9S,13S)-11-propan-2-yl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124719324
(1S,8R,9R,13R)-11-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 11900549
(1R,8R,9S,13R)-11-(4-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124792843

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The IUPAC name of (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione (CID 99721043) is (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione.
What is the SMILES notation for (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The canonical SMILES for (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is CCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CC(=O)[C@H]2c2ccccc21.
What is the InChIKey of (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
The InChIKey is WJJHCBNAEQCNMM-OBZTUIKSSA-N. The full InChI is InChI=1S/C22H19NO3/c1-2-12-7-3-6-10-16(12)23-21(25)19-15-11-17(24)18(20(19)22(23)26)14-9-5-4-8-13(14)15/h3-10,15,18-20H,2,11H2,1H3/t15-,18+,19+,20-/m0/s1.
What are the key properties of (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione?
(1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione has a molecular weight of 345.40 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R,13S)-11-(2-ethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione is sourced from PubChem (CID 99721043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).