4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine

C18H26N2O — CID 79611628

IUPAC4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(CCC1CC3CCC(C1)N3)CCO2
InChIInChI=1S/C18H26N2O/c1-2-4-18-15(3-1)13-20(9-10-21-18)8-7-14-11-16-5-6-17(12-14)19-16/h1-4,14,16-17,19H,5-13H2
InChIKeyVDUSCDPILLHJRK-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.80
Rot. Bonds3

About 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 79611628) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID79611628
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESc1ccc2c(c1)CN(CCC1CC3CCC(C1)N3)CCO2
InChIInChI=1S/C18H26N2O/c1-2-4-18-15(3-1)13-20(9-10-21-18)8-7-14-11-16-5-6-17(12-14)19-16/h1-4,14,16-17,19H,5-13H2
InChIKeyVDUSCDPILLHJRK-UHFFFAOYSA-N
XLogP2.80
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 79611628) is 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine is c1ccc2c(c1)CN(CCC1CC3CCC(C1)N3)CCO2.
What is the InChIKey of 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is VDUSCDPILLHJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-4-18-15(3-1)13-20(9-10-21-18)8-7-14-11-16-5-6-17(12-14)19-16/h1-4,14,16-17,19H,5-13H2.
What are the key properties of 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 286.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-azabicyclo[3.2.1]octan-3-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 79611628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).