[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol

C16H18BrNO2 — CID 116983701

IUPAC[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
SMILESCc1c(Br)c2cc(C3(CO)COC3)cc3c2n1CCC3
InChIInChI=1S/C16H18BrNO2/c1-10-14(17)13-6-12(16(7-19)8-20-9-16)5-11-3-2-4-18(10)15(11)13/h5-6,19H,2-4,7-9H2,1H3
InChIKeyFROHZWIOOSQKGL-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.92
Rot. Bonds2

About [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol

[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol (PubChem CID 116983701) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
PubChem CID116983701
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
SMILESCc1c(Br)c2cc(C3(CO)COC3)cc3c2n1CCC3
InChIInChI=1S/C16H18BrNO2/c1-10-14(17)13-6-12(16(7-19)8-20-9-16)5-11-3-2-4-18(10)15(11)13/h5-6,19H,2-4,7-9H2,1H3
InChIKeyFROHZWIOOSQKGL-UHFFFAOYSA-N
XLogP2.92
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol with MolForge

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Related Compounds

[1-(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropyl]methanol
CID 116983477
1-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983693
2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
CID 116983687
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983663
3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
CID 116983649
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
CID 116983679
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
[3-(4-methoxy-3,5-dimethylphenyl)oxetan-3-yl]methanol
CID 116829779
[1-(6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclobutyl]methanol
CID 116983982
[1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)cyclopropyl]methanol
CID 116993256
3-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)oxetane-3-carbonitrile
CID 116983867
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752

Frequently Asked Questions

What is the IUPAC name of [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol?
The IUPAC name of [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol (CID 116983701) is [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol.
What is the SMILES notation for [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol?
The canonical SMILES for [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol is Cc1c(Br)c2cc(C3(CO)COC3)cc3c2n1CCC3.
What is the InChIKey of [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol?
The InChIKey is FROHZWIOOSQKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-10-14(17)13-6-12(16(7-19)8-20-9-16)5-11-3-2-4-18(10)15(11)13/h5-6,19H,2-4,7-9H2,1H3.
What are the key properties of [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol?
[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol has a molecular weight of 336.23 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol is sourced from PubChem (CID 116983701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).