(1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione

C16H15NO3 — CID 639350

IUPAC(1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
SMILESO=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C16H15NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11+,12-,13+
InChIKeyXKUBYKQJBCDHFA-MPZDIEGVSA-N
MW269.30 g/mol
LogP1.40
Rot. Bonds2

About (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione

(1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione (PubChem CID 639350) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
PubChem CID639350
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione
SMILESO=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C16H15NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11+,12-,13+
InChIKeyXKUBYKQJBCDHFA-MPZDIEGVSA-N
XLogP1.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione with MolForge

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Related Compounds

2-benzyl-4,5,6,7-tetraphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 2833385
4-Benzyl-10-(diphenylmethylene)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2871449
4-Benzyl-10-cyclohexylidene-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2962986
2-benzylhexahydro-1H-4,7-methanoisoindole-1,3-dione
CID 4523585
N-benzyl-N-butyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)propanamide
CID 4608154
2-(2-(4-benzylpiperazin-1-yl)-2-oxoethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2906056
2-benzyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2836808
2-(1-phenylethyl)hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2932919
2-(2-phenylethyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2857021
2-benzyl-3a-methyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 2900942
10-(1-Methylethylidene)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione
CID 3368647
N-benzyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-methylacetamide
CID 3713210

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The IUPAC name of (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione (CID 639350) is (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione.
What is the SMILES notation for (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The canonical SMILES for (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione is O=C1[C@H]2CC[C@@H]1[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
The InChIKey is XKUBYKQJBCDHFA-MPZDIEGVSA-N. The full InChI is InChI=1S/C16H15NO3/c18-14-10-6-7-11(14)13-12(10)15(19)17(16(13)20)8-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/t10-,11+,12-,13+.
What are the key properties of (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione?
(1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione has a molecular weight of 269.30 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-benzyl-4-azatricyclo[5.2.1.02,6]decane-3,5,10-trione is sourced from PubChem (CID 639350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).