(4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

C17H14BrF3N6 — CID 172543212

IUPAC(4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
SMILES[N-]=[N+]=N[C@@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3ccc(Br)nc3N2C1
InChIInChI=1S/C17H14BrF3N6/c18-15-6-5-14-16(23-15)27-8-11(24-25-22)7-13(27)9-26(14)12-3-1-10(2-4-12)17(19,20)21/h1-6,11,13H,7-9H2/t11-,13-/m1/s1
InChIKeyFAKYWYBCKZTPBK-DGCLKSJQSA-N
MW439.24 g/mol
LogP5.27
Rot. Bonds2

About (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene

(4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene (PubChem CID 172543212) has the molecular formula C17H14BrF3N6 and a molecular weight of 439.24 g/mol. Its IUPAC name is (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene.

Molecular Properties

Compound Name(4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
PubChem CID172543212
Molecular FormulaC17H14BrF3N6
Molecular Weight439.24 g/mol
Exact Mass438.04
IUPAC Name(4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene
SMILES[N-]=[N+]=N[C@@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3ccc(Br)nc3N2C1
InChIInChI=1S/C17H14BrF3N6/c18-15-6-5-14-16(23-15)27-8-11(24-25-22)7-13(27)9-26(14)12-3-1-10(2-4-12)17(19,20)21/h1-6,11,13H,7-9H2/t11-,13-/m1/s1
InChIKeyFAKYWYBCKZTPBK-DGCLKSJQSA-N
XLogP5.27
TPSA68.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.24
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene with MolForge

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Related Compounds

(10S,12R)-4-methyl-8-[4-(trifluoromethyl)phenyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylic acid
CID 172543122
N-[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]acetamide
CID 172543149
1-methyl-3-[(4R,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]urea
CID 172543072
[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate
CID 172543309
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039
cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
CID 172543236
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
CID 163282297
N-hydroxy-2-[(1R,4R)-5-[4-(trifluoromethyl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrimidine-5-carboxamide
CID 59783770
(9R,10R)-10-azido-3,6-bis(trifluoromethyl)-9,10-dihydrophenanthren-9-ol
CID 22296158

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The IUPAC name of (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene (CID 172543212) is (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene.
What is the SMILES notation for (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The canonical SMILES for (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene is [N-]=[N+]=N[C@@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3ccc(Br)nc3N2C1.
What is the InChIKey of (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
The InChIKey is FAKYWYBCKZTPBK-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H14BrF3N6/c18-15-6-5-14-16(23-15)27-8-11(24-25-22)7-13(27)9-26(14)12-3-1-10(2-4-12)17(19,20)21/h1-6,11,13H,7-9H2/t11-,13-/m1/s1.
What are the key properties of (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene?
(4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene has a molecular weight of 439.24 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-4-azido-12-bromo-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene is sourced from PubChem (CID 172543212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).