2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone

C19H17BrF2N2O — CID 122683680

IUPAC2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
SMILESCC1(C)C2CC[C@]1(C(=O)CBr)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C19H17BrF2N2O/c1-18(2)11-6-7-19(18,15(25)9-20)17-10(11)8-14(23-24-17)16-12(21)4-3-5-13(16)22/h3-5,8,11H,6-7,9H2,1-2H3/t11?,19-/m0/s1
InChIKeyIKBMDQPYCLCKMJ-OWRIGNJKSA-N
MW407.26 g/mol
LogP4.54
Rot. Bonds3

About 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone

2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone (PubChem CID 122683680) has the molecular formula C19H17BrF2N2O and a molecular weight of 407.26 g/mol. Its IUPAC name is 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
PubChem CID122683680
Molecular FormulaC19H17BrF2N2O
Molecular Weight407.26 g/mol
Exact Mass406.05
IUPAC Name2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone
SMILESCC1(C)C2CC[C@]1(C(=O)CBr)c1nnc(-c3c(F)cccc3F)cc12
InChIInChI=1S/C19H17BrF2N2O/c1-18(2)11-6-7-19(18,15(25)9-20)17-10(11)8-14(23-24-17)16-12(21)4-3-5-13(16)22/h3-5,8,11H,6-7,9H2,1-2H3/t11?,19-/m0/s1
InChIKeyIKBMDQPYCLCKMJ-OWRIGNJKSA-N
XLogP4.54
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone (CID 122683680) is 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone is CC1(C)C2CC[C@]1(C(=O)CBr)c1nnc(-c3c(F)cccc3F)cc12.
What is the InChIKey of 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone?
The InChIKey is IKBMDQPYCLCKMJ-OWRIGNJKSA-N. The full InChI is InChI=1S/C19H17BrF2N2O/c1-18(2)11-6-7-19(18,15(25)9-20)17-10(11)8-14(23-24-17)16-12(21)4-3-5-13(16)22/h3-5,8,11H,6-7,9H2,1-2H3/t11?,19-/m0/s1.
What are the key properties of 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone?
2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone has a molecular weight of 407.26 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]ethanone is sourced from PubChem (CID 122683680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).