(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

C17H24BrN — CID 118718001

IUPAC(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIInChI=1S/C17H24BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,10,13-14,16,19H,8-9H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyNVFMZIRQCMFQLH-DZKIICNBSA-N
MW322.29 g/mol
LogP5.02
Rot. Bonds2

About (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene

(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (PubChem CID 118718001) has the molecular formula C17H24BrN and a molecular weight of 322.29 g/mol. Its IUPAC name is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
PubChem CID118718001
Molecular FormulaC17H24BrN
Molecular Weight322.29 g/mol
Exact Mass321.11
IUPAC Name(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
SMILESCC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIInChI=1S/C17H24BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,10,13-14,16,19H,8-9H2,1-4H3/t13-,14-,16-/m0/s1
InChIKeyNVFMZIRQCMFQLH-DZKIICNBSA-N
XLogP5.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene with MolForge

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Related Compounds

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(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 1226613
7-Bromo-3-isopropyl-1,2,3,4-tetrahydroisoquinoline
CID 44405499
(1R,8S,10S)-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 7233583
(1R,8S,10S)-3-bromo-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718025
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-methylsulfonyl-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718052
5-Bromo-1,2,3,4-tetrahydro-1-methylisoquinoline
CID 59662594
(1R,8S,10S)-3,6-dibromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 1014304
5-Bromo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 4520624
5-Bromo-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 168287417
3,3-Dimethyl-9-(2-methylprop-2-en-1-yl)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalene
CID 3160422

Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene (CID 118718001) is (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12.
What is the InChIKey of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
The InChIKey is NVFMZIRQCMFQLH-DZKIICNBSA-N. The full InChI is InChI=1S/C17H24BrN/c1-10(2)8-13-16-15-11(6-5-7-12(15)18)14(19-13)9-17(16,3)4/h5-7,10,13-14,16,19H,8-9H2,1-4H3/t13-,14-,16-/m0/s1.
What are the key properties of (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene?
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene has a molecular weight of 322.29 g/mol, XLogP of 5.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylpropyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 118718001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).