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

C20H18ClN3O2 — CID 7367459

IUPAC(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H18ClN3O2/c21-14-9-7-13(8-10-14)17-16-18(23-12-4-11-22(17)23)20(26)24(19(16)25)15-5-2-1-3-6-15/h1-3,5-10,16-18H,4,11-12H2/t16-,17-,18-/m1/s1
InChIKeyQKYDIAVKOQRKIA-KZNAEPCWSA-N
MW367.84 g/mol
LogP2.88
Rot. Bonds2

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

(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7367459) has the molecular formula C20H18ClN3O2 and a molecular weight of 367.84 g/mol. Its IUPAC name is (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7367459
Molecular FormulaC20H18ClN3O2
Molecular Weight367.84 g/mol
Exact Mass367.11
IUPAC Name(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C20H18ClN3O2/c21-14-9-7-13(8-10-14)17-16-18(23-12-4-11-22(17)23)20(26)24(19(16)25)15-5-2-1-3-6-15/h1-3,5-10,16-18H,4,11-12H2/t16-,17-,18-/m1/s1
InChIKeyQKYDIAVKOQRKIA-KZNAEPCWSA-N
XLogP2.88
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 52.88
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

(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 11896291
(2R,6S,7R)-7-(4-chlorophenyl)-4-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7390760
(2S,6S,7S)-4-phenyl-7-pyridin-4-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98641912
(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
(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,6R,7S)-7-(4-chlorophenyl)-4-(4-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7232547
(2S,6R,7R)-7-(4-chlorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51375559
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98342908
(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321660
(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
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6578519
(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

Frequently Asked Questions

What is the IUPAC name of (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7367459) is (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](c3ccc(Cl)cc3)N3CCCN3[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is QKYDIAVKOQRKIA-KZNAEPCWSA-N. The full InChI is InChI=1S/C20H18ClN3O2/c21-14-9-7-13(8-10-14)17-16-18(23-12-4-11-22(17)23)20(26)24(19(16)25)15-5-2-1-3-6-15/h1-3,5-10,16-18H,4,11-12H2/t16-,17-,18-/m1/s1.
What are the key properties of (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 367.84 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7367459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).