(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

C17H12BrF3N2O3 — CID 68541722

IUPAC(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H12BrF3N2O3/c1-22-11-5-3-8(14(22)24)12-13(11)16(26)23(15(12)25)7-2-4-10(18)9(6-7)17(19,20)21/h2-6,8,11-13H,1H3/t8-,11+,12-,13+/m1/s1
InChIKeyKIGPIBWRPJACBP-NZBQSGDWSA-N
MW429.19 g/mol
LogP2.60
Rot. Bonds1

About (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione

(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (PubChem CID 68541722) has the molecular formula C17H12BrF3N2O3 and a molecular weight of 429.19 g/mol. Its IUPAC name is (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
PubChem CID68541722
Molecular FormulaC17H12BrF3N2O3
Molecular Weight429.19 g/mol
Exact Mass428.00
IUPAC Name(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
SMILESCN1C(=O)[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C17H12BrF3N2O3/c1-22-11-5-3-8(14(22)24)12-13(11)16(26)23(15(12)25)7-2-4-10(18)9(6-7)17(19,20)21/h2-6,8,11-13H,1H3/t8-,11+,12-,13+/m1/s1
InChIKeyKIGPIBWRPJACBP-NZBQSGDWSA-N
XLogP2.60
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.19
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22014834
4-(4-chlorophenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 4598419
(1R,2R,6S,7S)-8-methyl-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11885679
(1R,2S,6S,7R)-4-(4-benzylphenyl)-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163130384
[4-[(1R,2S,6R,7S)-8-methyl-3,5,9-trioxo-4,8-diazatricyclo[5.2.2.02,6]undec-10-en-4-yl]phenyl] acetate
CID 95241490
(1S,2R,6S,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
CID 68542614
(1S,2S,6R,7S)-8-methyl-4-(4-pentoxyphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 162812923
(1R,2S,6R,7S)-8-methyl-4-(2-methylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11895531
(1S,2S,6S,7S)-8-methyl-4-(4-naphthalen-1-ylphenyl)-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 163151734
(1S,2S,6S,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374137
(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126374133
1-[4-bromo-3-(trifluoromethyl)phenyl]pyrrolidine-2,4-dione
CID 79517290

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The IUPAC name of (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione (CID 68541722) is (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione.
What is the SMILES notation for (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The canonical SMILES for (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is CN1C(=O)[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(c3ccc(Br)c(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
The InChIKey is KIGPIBWRPJACBP-NZBQSGDWSA-N. The full InChI is InChI=1S/C17H12BrF3N2O3/c1-22-11-5-3-8(14(22)24)12-13(11)16(26)23(15(12)25)7-2-4-10(18)9(6-7)17(19,20)21/h2-6,8,11-13H,1H3/t8-,11+,12-,13+/m1/s1.
What are the key properties of (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione?
(1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione has a molecular weight of 429.19 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-4-[4-bromo-3-(trifluoromethyl)phenyl]-8-methyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione is sourced from PubChem (CID 68541722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).