N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide

C15H18BrFN2O — CID 100657836

IUPACN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Br)c1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H18BrFN2O/c1-19(12-7-10-3-4-11(8-12)18-10)15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12,18H,3-4,7-8H2,1H3/t10-,11+,12?
InChIKeyCHRYEKXMJIIUPN-FOSCPWQOSA-N
MW341.22 g/mol
LogP2.94
Rot. Bonds2

About N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide

N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide (PubChem CID 100657836) has the molecular formula C15H18BrFN2O and a molecular weight of 341.22 g/mol. Its IUPAC name is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide
PubChem CID100657836
Molecular FormulaC15H18BrFN2O
Molecular Weight341.22 g/mol
Exact Mass340.06
IUPAC NameN-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(Br)c1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C15H18BrFN2O/c1-19(12-7-10-3-4-11(8-12)18-10)15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12,18H,3-4,7-8H2,1H3/t10-,11+,12?
InChIKeyCHRYEKXMJIIUPN-FOSCPWQOSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide with MolForge

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82879416
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N-methylbenzamide
CID 61232970
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-bromo-6-fluoro-N-methylbenzamide
CID 114560175
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 61232203
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-chloro-N,3-dimethylbenzamide
CID 115760408
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methylbenzamide;hydrochloride
CID 71758248
N-[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-fluoro-N-methyl-5-(trifluoromethyl)benzamide
CID 99850405
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-N-methylthiophene-2-carboxamide
CID 98490112
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-ethyl-3,4-difluorobenzamide
CID 61231707
N-[(1R,5R)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,5-difluorophenyl)-N-methylacetamide
CID 99850402
N-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-3-nitrobenzamide
CID 61230667
3-bromo-N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 102684435

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide (CID 100657836) is N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)c(Br)c1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide?
The InChIKey is CHRYEKXMJIIUPN-FOSCPWQOSA-N. The full InChI is InChI=1S/C15H18BrFN2O/c1-19(12-7-10-3-4-11(8-12)18-10)15(20)9-2-5-14(17)13(16)6-9/h2,5-6,10-12,18H,3-4,7-8H2,1H3/t10-,11+,12?.
What are the key properties of N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide?
N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide has a molecular weight of 341.22 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-bromo-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 100657836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).