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

C18H24N2O2 — CID 15170309

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cccc2c1OCCCC2
InChIInChI=1S/C18H24N2O2/c21-18(19-16-12-20-9-7-13(16)8-10-20)15-6-3-5-14-4-1-2-11-22-17(14)15/h3,5-6,13,16H,1-2,4,7-12H2,(H,19,21)
InChIKeyUXHABOFSTXDQAD-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.23
Rot. Bonds2

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

N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (PubChem CID 15170309) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
PubChem CID15170309
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1cccc2c1OCCCC2
InChIInChI=1S/C18H24N2O2/c21-18(19-16-12-20-9-7-13(16)8-10-20)15-6-3-5-14-4-1-2-11-22-17(14)15/h3,5-6,13,16H,1-2,4,7-12H2,(H,19,21)
InChIKeyUXHABOFSTXDQAD-UHFFFAOYSA-N
XLogP2.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide (CID 15170309) is N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is O=C(NC1CN2CCC1CC2)c1cccc2c1OCCCC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
The InChIKey is UXHABOFSTXDQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c21-18(19-16-12-20-9-7-13(16)8-10-20)15-6-3-5-14-4-1-2-11-22-17(14)15/h3,5-6,13,16H,1-2,4,7-12H2,(H,19,21).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide has a molecular weight of 300.40 g/mol, XLogP of 2.23, 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)-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide is sourced from PubChem (CID 15170309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).