(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene

C20H22BrN — CID 10043805

IUPAC(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
SMILESBrc1cccc(C[C@@H]2N[C@@H]3CC[C@H]2Cc2ccccc2C3)c1
InChIInChI=1S/C20H22BrN/c21-18-7-3-4-14(10-18)11-20-17-8-9-19(22-20)13-16-6-2-1-5-15(16)12-17/h1-7,10,17,19-20,22H,8-9,11-13H2/t17-,19+,20-/m0/s1
InChIKeyPIBWHYIMLGMVIV-SXLOBPIMSA-N
MW356.31 g/mol
LogP4.53
Rot. Bonds2

About (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene

(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene (PubChem CID 10043805) has the molecular formula C20H22BrN and a molecular weight of 356.31 g/mol. Its IUPAC name is (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene.

Molecular Properties

Compound Name(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
PubChem CID10043805
Molecular FormulaC20H22BrN
Molecular Weight356.31 g/mol
Exact Mass355.09
IUPAC Name(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
SMILESBrc1cccc(C[C@@H]2N[C@@H]3CC[C@H]2Cc2ccccc2C3)c1
InChIInChI=1S/C20H22BrN/c21-18-7-3-4-14(10-18)11-20-17-8-9-19(22-20)13-16-6-2-1-5-15(16)12-17/h1-7,10,17,19-20,22H,8-9,11-13H2/t17-,19+,20-/m0/s1
InChIKeyPIBWHYIMLGMVIV-SXLOBPIMSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-bromophenyl)methyl]-2,3-dihydro-1H-indole
CID 65041795
bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
CID 173158921
3-[(3-bromophenyl)methyl]azetidine;hydrochloride
CID 137347061
1-[14-[(3-bromophenyl)methyl]-11,14-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-12-yl]ethanone
CID 91212891
2-(3-bromophenyl)-1-(1,2,3,4-tetrahydronaphthalen-2-yl)ethanone
CID 65408782
3-[(3-bromophenyl)methyl]-2-methylcyclopentan-1-one
CID 64910250
3-[(3-bromophenyl)methyl]cycloheptan-1-one
CID 64503625
1-bromo-3-(cyclopropylsulfonylmethyl)benzene
CID 163343010
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-N-[(3-bromophenyl)methyl]-N-methylmethanamine
CID 66471626
3-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 64515099
1-bromo-3-[(3-chloro-2-methylcyclopentyl)methyl]benzene
CID 64910118
N-[(3-bromophenyl)methyl]-N-propyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61231881

Frequently Asked Questions

What is the IUPAC name of (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The IUPAC name of (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene (CID 10043805) is (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene.
What is the SMILES notation for (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The canonical SMILES for (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene is Brc1cccc(C[C@@H]2N[C@@H]3CC[C@H]2Cc2ccccc2C3)c1.
What is the InChIKey of (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
The InChIKey is PIBWHYIMLGMVIV-SXLOBPIMSA-N. The full InChI is InChI=1S/C20H22BrN/c21-18-7-3-4-14(10-18)11-20-17-8-9-19(22-20)13-16-6-2-1-5-15(16)12-17/h1-7,10,17,19-20,22H,8-9,11-13H2/t17-,19+,20-/m0/s1.
What are the key properties of (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene?
(1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene has a molecular weight of 356.31 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12S)-12-[(3-bromophenyl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene is sourced from PubChem (CID 10043805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).