3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C17H21BrN2O3 — CID 175819901

IUPAC3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(Cc1cc(Br)cc3c1COCC3)C2
InChIInChI=1S/C17H21BrN2O3/c18-13-5-11-3-4-23-10-16(11)12(6-13)7-19-8-14-1-2-15(9-19)20(14)17(21)22/h5-6,14-15H,1-4,7-10H2,(H,21,22)
InChIKeyRMYQXTOAHINHJJ-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.85
Rot. Bonds2

About 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175819901) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID175819901
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Name3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(O)N1C2CCC1CN(Cc1cc(Br)cc3c1COCC3)C2
InChIInChI=1S/C17H21BrN2O3/c18-13-5-11-3-4-23-10-16(11)12(6-13)7-19-8-14-1-2-15(9-19)20(14)17(21)22/h5-6,14-15H,1-4,7-10H2,(H,21,22)
InChIKeyRMYQXTOAHINHJJ-UHFFFAOYSA-N
XLogP2.85
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 175819901) is 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CN(Cc1cc(Br)cc3c1COCC3)C2.
What is the InChIKey of 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is RMYQXTOAHINHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c18-13-5-11-3-4-23-10-16(11)12(6-13)7-19-8-14-1-2-15(9-19)20(14)17(21)22/h5-6,14-15H,1-4,7-10H2,(H,21,22).
What are the key properties of 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 381.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-3,4-dihydro-1H-isochromen-8-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175819901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).