N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine

C20H23N3O — CID 13469343

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
SMILESc1ccc2c(c1)OCc1ncccc1C2NC1CN2CCC1CC2
InChIInChI=1S/C20H23N3O/c1-2-6-19-16(4-1)20(15-5-3-9-21-18(15)13-24-19)22-17-12-23-10-7-14(17)8-11-23/h1-6,9,14,17,20,22H,7-8,10-13H2
InChIKeyRJMNODQBBOUNLZ-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.75
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine

N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine (PubChem CID 13469343) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
PubChem CID13469343
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine
SMILESc1ccc2c(c1)OCc1ncccc1C2NC1CN2CCC1CC2
InChIInChI=1S/C20H23N3O/c1-2-6-19-16(4-1)20(15-5-3-9-21-18(15)13-24-19)22-17-12-23-10-7-14(17)8-11-23/h1-6,9,14,17,20,22H,7-8,10-13H2
InChIKeyRJMNODQBBOUNLZ-UHFFFAOYSA-N
XLogP2.75
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine (CID 13469343) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine is c1ccc2c(c1)OCc1ncccc1C2NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine?
The InChIKey is RJMNODQBBOUNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-2-6-19-16(4-1)20(15-5-3-9-21-18(15)13-24-19)22-17-12-23-10-7-14(17)8-11-23/h1-6,9,14,17,20,22H,7-8,10-13H2.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine has a molecular weight of 321.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5,11-dihydro-[1]benzoxepino[3,4-b]pyridin-11-amine is sourced from PubChem (CID 13469343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).