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

C18H19NO2 — CID 23351858

IUPAC(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@]3(C)C2=O)c1C
InChIInChI=1S/C18H19NO2/c1-10-5-4-6-14(11(10)2)19-16(20)15-12-7-8-13(9-12)18(15,3)17(19)21/h4-8,12-13,15H,9H2,1-3H3/t12-,13-,15-,18+/m1/s1
InChIKeyOZJVMIJHEXQGSW-GGKPKWOWSA-N
MW281.35 g/mol
LogP3.01
Rot. Bonds1

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

(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23351858) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23351858
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@]3(C)C2=O)c1C
InChIInChI=1S/C18H19NO2/c1-10-5-4-6-14(11(10)2)19-16(20)15-12-7-8-13(9-12)18(15,3)17(19)21/h4-8,12-13,15H,9H2,1-3H3/t12-,13-,15-,18+/m1/s1
InChIKeyOZJVMIJHEXQGSW-GGKPKWOWSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.01
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

(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 78182252
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7099604
2-methyl-4-[4-(2-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2902068
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
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
3-(2,3-dimethylphenyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
CID 21231852
ethyl 4-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98049178
(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
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
(3aS,4R,7S,7aS)-2-(2,3-dimethylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6550139

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23351858) is (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@]3(C)C2=O)c1C.
What is the InChIKey of (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OZJVMIJHEXQGSW-GGKPKWOWSA-N. The full InChI is InChI=1S/C18H19NO2/c1-10-5-4-6-14(11(10)2)19-16(20)15-12-7-8-13(9-12)18(15,3)17(19)21/h4-8,12-13,15H,9H2,1-3H3/t12-,13-,15-,18+/m1/s1.
What are the key properties of (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 281.35 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23351858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).