N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

C18H23BrN2O2 — CID 15170311

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(Br)cc2c1OCCCC2
InChIInChI=1S/C18H23BrN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22)
InChIKeyUZUSAXZXAIKATJ-UHFFFAOYSA-N
MW379.30 g/mol
LogP2.99
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 15170311) has the molecular formula C18H23BrN2O2 and a molecular weight of 379.30 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
PubChem CID15170311
Molecular FormulaC18H23BrN2O2
Molecular Weight379.30 g/mol
Exact Mass378.09
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cc(Br)cc2c1OCCCC2
InChIInChI=1S/C18H23BrN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22)
InChIKeyUZUSAXZXAIKATJ-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4S)-6-bromo-4-[(2-methoxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386135
ethyl (4S)-6-bromo-4-[(2-hydroxybenzoyl)amino]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 137386143
5-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 14528122
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 14699984
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 15170309
N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-2-propoxy-benzamide
CID 13630996
N-(S)-1-Aza-bicyclo[2.2.2]oct-3-yl-2-ethoxy-benzamide
CID 44285989
N-(S)-1-Aza-bicyclo[2.2.2]oct-3-yl-2-propoxy-benzamide
CID 44286532
5-bromo-2,2-dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3H-1-benzofuran-7-carboxamide
CID 14838371
N-(R)-1-Aza-bicyclo[2.2.2]oct-3-yl-2-ethoxy-benzamide
CID 44286865
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 44323198
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 44323265

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 15170311) is N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is O=C(NC1CN2CCC1CC2)c1cc(Br)cc2c1OCCCC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The InChIKey is UZUSAXZXAIKATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 379.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-7-bromo-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 15170311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).