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

C20H17ClFN3O2 — CID 7321660

IUPAC(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H17ClFN3O2/c21-13-3-1-4-15(11-13)25-19(26)16-17(12-5-7-14(22)8-6-12)23-9-2-10-24(23)18(16)20(25)27/h1,3-8,11,16-18H,2,9-10H2/t16-,17+,18+/m0/s1
InChIKeyYMYCVMUCCUIHBP-RCCFBDPRSA-N
MW385.83 g/mol
LogP3.01
Rot. Bonds2

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

(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 7321660) has the molecular formula C20H17ClFN3O2 and a molecular weight of 385.83 g/mol. Its IUPAC name is (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID7321660
Molecular FormulaC20H17ClFN3O2
Molecular Weight385.83 g/mol
Exact Mass385.10
IUPAC Name(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C20H17ClFN3O2/c21-13-3-1-4-15(11-13)25-19(26)16-17(12-5-7-14(22)8-6-12)23-9-2-10-24(23)18(16)20(25)27/h1,3-8,11,16-18H,2,9-10H2/t16-,17+,18+/m0/s1
InChIKeyYMYCVMUCCUIHBP-RCCFBDPRSA-N
XLogP3.01
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.01
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
(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,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98344804
(2S,6S,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6576897
(2S,6S,7S)-4,7-bis(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321665
(2R,6R,7S)-4-(3-chloro-4-methylphenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6987717
(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,7S)-7-(4-chlorophenyl)-4-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7367459
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 7321660) is (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@H]2[C@@H](c3ccc(F)cc3)N3CCCN3[C@H]2C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is YMYCVMUCCUIHBP-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H17ClFN3O2/c21-13-3-1-4-15(11-13)25-19(26)16-17(12-5-7-14(22)8-6-12)23-9-2-10-24(23)18(16)20(25)27/h1,3-8,11,16-18H,2,9-10H2/t16-,17+,18+/m0/s1.
What are the key properties of (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 385.83 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,7S)-4-(3-chlorophenyl)-7-(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 7321660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).