(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H20ClN3O2 — CID 7390760

IUPAC(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O2/c1-13-3-9-16(10-4-13)25-20(26)17-18(14-5-7-15(22)8-6-14)23-11-2-12-24(23)19(17)21(25)27/h3-10,17-19H,2,11-12H2,1H3/t17-,18-,19+/m0/s1
InChIKeyFIBGAHRFAAWHNW-GBESFXJTSA-N
MW381.86 g/mol
LogP3.18
Rot. Bonds2

About (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7390760) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7390760
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H20ClN3O2/c1-13-3-9-16(10-4-13)25-20(26)17-18(14-5-7-15(22)8-6-14)23-11-2-12-24(23)19(17)21(25)27/h3-10,17-19H,2,11-12H2,1H3/t17-,18-,19+/m0/s1
InChIKeyFIBGAHRFAAWHNW-GBESFXJTSA-N
XLogP3.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
(2R,6R,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322059
(2R,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7322061
(2S,6S,7R)-4-(3-chloro-4-methylphenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11897293
(2S,6R,7R)-4-(4-chloro-3-fluorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7407197
(2S,6R,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585472
(2S,6S,7R)-7-(4-chlorophenyl)-4-(3,4-dichlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557138
4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3790647
(2S,6R,7R)-4-(3,4-dimethylphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390627
(2S,6R,7R)-7-(2,4-dichlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 987946
(2S,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7232547

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7390760) is (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)N2CCCN2[C@H]3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is FIBGAHRFAAWHNW-GBESFXJTSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-13-3-9-16(10-4-13)25-20(26)17-18(14-5-7-15(22)8-6-14)23-11-2-12-24(23)19(17)21(25)27/h3-10,17-19H,2,11-12H2,1H3/t17-,18-,19+/m0/s1.
What are the key properties of (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 381.86 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7390760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).