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

C24H20BrN3O2 — CID 51585489

IUPAC(2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O2/c25-17-11-9-16(10-12-17)21-20-22(27-14-4-13-26(21)27)24(30)28(23(20)29)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,20-22H,4,13-14H2/t20-,21-,22-/m0/s1
InChIKeyFUKKCRWUMDKAFP-FKBYEOEOSA-N
MW462.35 g/mol
LogP4.14
Rot. Bonds2

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

(2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 51585489) has the molecular formula C24H20BrN3O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name(2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID51585489
Molecular FormulaC24H20BrN3O2
Molecular Weight462.35 g/mol
Exact Mass461.07
IUPAC Name(2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C24H20BrN3O2/c25-17-11-9-16(10-12-17)21-20-22(27-14-4-13-26(21)27)24(30)28(23(20)29)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,20-22H,4,13-14H2/t20-,21-,22-/m0/s1
InChIKeyFUKKCRWUMDKAFP-FKBYEOEOSA-N
XLogP4.14
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione with MolForge

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Related Compounds

7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3781205
(2S,6R,7S)-7-(4-methylphenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 1092127
(2S,6R,7R)-4,7-bis(4-bromophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 92557139
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98343029
(2R,6R,7R)-4-(2-bromophenyl)-7-(4-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98342908
4-(3-bromophenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 3540237
(2S,6S,7S)-4-(3-bromophenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 51585445
(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,7S)-4-(2,5-dimethylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 6547160
(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,7S)-4,7-bis(4-fluorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7321665
(2R,6S,7R)-7-(4-bromophenyl)-4-(4-chloro-3-nitrophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 124718381

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 51585489) is (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3ccccc13)N1CCCN1[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is FUKKCRWUMDKAFP-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H20BrN3O2/c25-17-11-9-16(10-12-17)21-20-22(27-14-4-13-26(21)27)24(30)28(23(20)29)19-8-3-6-15-5-1-2-7-18(15)19/h1-3,5-12,20-22H,4,13-14H2/t20-,21-,22-/m0/s1.
What are the key properties of (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
(2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 462.35 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-7-(4-bromophenyl)-4-naphthalen-1-yl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 51585489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).