(1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione

C14H15ClN2O2 — CID 122201985

IUPAC(1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione
SMILESCN1[C@H](c2ccc(Cl)cc2)[C@H]2C[C@]1(C)C(=O)NC2=O
InChIInChI=1S/C14H15ClN2O2/c1-14-7-10(12(18)16-13(14)19)11(17(14)2)8-3-5-9(15)6-4-8/h3-6,10-11H,7H2,1-2H3,(H,16,18,19)/t10-,11-,14-/m1/s1
InChIKeyBRMUUWNRGPWXRM-JTNHKYCSSA-N
MW278.74 g/mol
LogP1.75
Rot. Bonds1

About (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione

(1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione (PubChem CID 122201985) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione
PubChem CID122201985
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name(1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione
SMILESCN1[C@H](c2ccc(Cl)cc2)[C@H]2C[C@]1(C)C(=O)NC2=O
InChIInChI=1S/C14H15ClN2O2/c1-14-7-10(12(18)16-13(14)19)11(17(14)2)8-3-5-9(15)6-4-8/h3-6,10-11H,7H2,1-2H3,(H,16,18,19)/t10-,11-,14-/m1/s1
InChIKeyBRMUUWNRGPWXRM-JTNHKYCSSA-N
XLogP1.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione (CID 122201985) is (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione is CN1[C@H](c2ccc(Cl)cc2)[C@H]2C[C@]1(C)C(=O)NC2=O.
What is the InChIKey of (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is BRMUUWNRGPWXRM-JTNHKYCSSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14-7-10(12(18)16-13(14)19)11(17(14)2)8-3-5-9(15)6-4-8/h3-6,10-11H,7H2,1-2H3,(H,16,18,19)/t10-,11-,14-/m1/s1.
What are the key properties of (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione?
(1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 278.74 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7S)-7-(4-chlorophenyl)-5,6-dimethyl-3,6-diazabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 122201985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).