5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene

C19H23ClN2O — CID 123428739

IUPAC5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene
SMILESClc1cccc2c1OCCN(Cc1ccccc1)CCCCN2
InChIInChI=1S/C19H23ClN2O/c20-17-9-6-10-18-19(17)23-14-13-22(12-5-4-11-21-18)15-16-7-2-1-3-8-16/h1-3,6-10,21H,4-5,11-15H2
InChIKeyPIYKUSDJCJQPEG-UHFFFAOYSA-N
MW330.86 g/mol
LogP4.43
Rot. Bonds2

About 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene

5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene (PubChem CID 123428739) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene.

Molecular Properties

Compound Name5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene
PubChem CID123428739
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene
SMILESClc1cccc2c1OCCN(Cc1ccccc1)CCCCN2
InChIInChI=1S/C19H23ClN2O/c20-17-9-6-10-18-19(17)23-14-13-22(12-5-4-11-21-18)15-16-7-2-1-3-8-16/h1-3,6-10,21H,4-5,11-15H2
InChIKeyPIYKUSDJCJQPEG-UHFFFAOYSA-N
XLogP4.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene?
The IUPAC name of 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene (CID 123428739) is 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene.
What is the SMILES notation for 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene?
The canonical SMILES for 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene is Clc1cccc2c1OCCN(Cc1ccccc1)CCCCN2.
What is the InChIKey of 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene?
The InChIKey is PIYKUSDJCJQPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O/c20-17-9-6-10-18-19(17)23-14-13-22(12-5-4-11-21-18)15-16-7-2-1-3-8-16/h1-3,6-10,21H,4-5,11-15H2.
What are the key properties of 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene?
5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene has a molecular weight of 330.86 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-15-chloro-2-oxa-5,10-diazabicyclo[9.4.0]pentadeca-1(11),12,14-triene is sourced from PubChem (CID 123428739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).