(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C20H23NO2 — CID 11905872

IUPAC(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C20H23NO2/c1-13(2)20-11-9-19(3,10-12-20)15-16(20)18(23)21(17(15)22)14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3/t15-,16-,19+,20-/m1/s1
InChIKeyZTBMOOKXITVSAM-YAJHFMINSA-N
MW309.41 g/mol
LogP3.80
Rot. Bonds2

About (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 11905872) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID11905872
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C20H23NO2/c1-13(2)20-11-9-19(3,10-12-20)15-16(20)18(23)21(17(15)22)14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3/t15-,16-,19+,20-/m1/s1
InChIKeyZTBMOOKXITVSAM-YAJHFMINSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.80
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'}

Analyze (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 4111172
(1R,2S,6R,7R)-4-(4-fluorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 7456365
(1R,2R,6S,7R)-4-(3-chlorophenyl)-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99747445
(1R,2R,6R,7R)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124911215
(1R,2S,6S,7S)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98125465
(1R,2S,6S,7R)-1,4-dimethyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11905420
1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 15180746
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
1-[(1R,11R)-1-methyl-11-propan-2-yl-9-azatetracyclo[9.2.2.02,10.03,8]pentadeca-3,5,7,12-tetraen-9-yl]ethanone
CID 14710394
(1R,7R)-1-methyl-4-[2-(4-methylphenyl)imino-1,3-thiazepan-3-yl]-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44614714
1-methyl-7-propan-2-yl-4-oxatricyclo[5.2.2.02,6]undec-8-en-3-one
CID 23594284
(1aR,2aR,5aS,6aS)-1a,6a-dimethyl-4-phenyl-2,2a,5a,6-tetrahydrooxireno[2,3-f]isoindole-3,5-dione
CID 10564037

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 11905872) is (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is ZTBMOOKXITVSAM-YAJHFMINSA-N. The full InChI is InChI=1S/C20H23NO2/c1-13(2)20-11-9-19(3,10-12-20)15-16(20)18(23)21(17(15)22)14-7-5-4-6-8-14/h4-9,11,13,15-16H,10,12H2,1-3H3/t15-,16-,19+,20-/m1/s1.
What are the key properties of (1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
(1R,2S,6S,7R)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 309.41 g/mol, XLogP of 3.80, 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)-1-methyl-4-phenyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 11905872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).