(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H21NO2 — CID 100876852

IUPAC(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12
InChIInChI=1S/C20H21NO2/c1-10(2)16-13-8-9-14(16)18-17(13)19(22)21(20(18)23)15-7-5-6-11(3)12(15)4/h5-9,13-14,17-18H,1-4H3/t13-,14-,17-,18-/m1/s1
InChIKeyGTTMLWKWWDNIDO-DTTOXWODSA-N
MW307.39 g/mol
LogP3.56
Rot. Bonds1

About (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 100876852) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID100876852
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12
InChIInChI=1S/C20H21NO2/c1-10(2)16-13-8-9-14(16)18-17(13)19(22)21(20(18)23)15-7-5-6-11(3)12(15)4/h5-9,13-14,17-18H,1-4H3/t13-,14-,17-,18-/m1/s1
InChIKeyGTTMLWKWWDNIDO-DTTOXWODSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 100876852) is (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12.
What is the InChIKey of (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is GTTMLWKWWDNIDO-DTTOXWODSA-N. The full InChI is InChI=1S/C20H21NO2/c1-10(2)16-13-8-9-14(16)18-17(13)19(22)21(20(18)23)15-7-5-6-11(3)12(15)4/h5-9,13-14,17-18H,1-4H3/t13-,14-,17-,18-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 307.39 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(2,3-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 100876852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).