(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

C17H17NO3 — CID 124719324

IUPAC(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
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C(=O)C[C@H]2c2ccccc21
InChIInChI=1S/C17H17NO3/c1-8(2)18-16(20)14-11-7-12(19)13(15(14)17(18)21)10-6-4-3-5-9(10)11/h3-6,8,11,13-15H,7H2,1-2H3/t11-,13+,14-,15-/m0/s1
InChIKeyGYVUAOKTONWAGV-ATGSNQNLSA-N
MW283.33 g/mol
LogP1.85
Rot. Bonds1

About (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

(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 (PubChem CID 124719324) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124719324
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(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
SMILESCC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C(=O)C[C@H]2c2ccccc21
InChIInChI=1S/C17H17NO3/c1-8(2)18-16(20)14-11-7-12(19)13(15(14)17(18)21)10-6-4-3-5-9(10)11/h3-6,8,11,13-15H,7H2,1-2H3/t11-,13+,14-,15-/m0/s1
InChIKeyGYVUAOKTONWAGV-ATGSNQNLSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,13R)-11-(2-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124815766
(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
(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
(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,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
(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
(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
(1S,8R,9S,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 6582131
(1R,8S,9R,13S)-11-(3,4-dimethylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 21311324
(1S,8S,9S,13R)-11-(4-methoxyphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 98244848
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C(=O)C[C@H]2c2ccccc21.
What is the InChIKey of (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?
The InChIKey is GYVUAOKTONWAGV-ATGSNQNLSA-N. The full InChI is InChI=1S/C17H17NO3/c1-8(2)18-16(20)14-11-7-12(19)13(15(14)17(18)21)10-6-4-3-5-9(10)11/h3-6,8,11,13-15H,7H2,1-2H3/t11-,13+,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 283.33 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124719324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).