(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H17NO2 — CID 23308446

IUPAC(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13-,14+,17-/m0/s1
InChIKeyAONBZBLFDQWGFK-ZJOBFFGXSA-N
MW267.33 g/mol
LogP2.38
Rot. Bonds2

About (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23308446) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23308446
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13-,14+,17-/m0/s1
InChIKeyAONBZBLFDQWGFK-ZJOBFFGXSA-N
XLogP2.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
(1R,2S,6S,7R)-4-(2-ethoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98049187
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
(3aR,4R,7S,7aR)-2-benzyl-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 124910195
3-benzyl-6-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82380265
(4R)-1-benzyl-4-hydroxy-3,3-dimethylpyrrolidine-2,5-dione
CID 100953267
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
17-[3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4303079
(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880519
(1S,4R,5R,6S)-1'-benzyl-6-(4-bromophenyl)spiro[bicyclo[2.2.1]hept-2-ene-5,4'-pyrrolidine]-2',3'-dione
CID 132545663

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23308446) is (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C[C@@]12C(=O)N(Cc3ccccc3)C(=O)[C@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AONBZBLFDQWGFK-ZJOBFFGXSA-N. The full InChI is InChI=1S/C17H17NO2/c1-17-13-8-7-12(9-13)14(17)15(19)18(16(17)20)10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3/t12-,13-,14+,17-/m0/s1.
What are the key properties of (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 267.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23308446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).