5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine

C14H20N2O — CID 64851045

IUPAC5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESc1ccc2c(c1)NCCCN2C1CCOCC1
InChIInChI=1S/C14H20N2O/c1-2-5-14-13(4-1)15-8-3-9-16(14)12-6-10-17-11-7-12/h1-2,4-5,12,15H,3,6-11H2
InChIKeyBUBWCUYRLNCZRL-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds1

About 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 64851045) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID64851045
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESc1ccc2c(c1)NCCCN2C1CCOCC1
InChIInChI=1S/C14H20N2O/c1-2-5-14-13(4-1)15-8-3-9-16(14)12-6-10-17-11-7-12/h1-2,4-5,12,15H,3,6-11H2
InChIKeyBUBWCUYRLNCZRL-UHFFFAOYSA-N
XLogP2.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 64851045) is 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is c1ccc2c(c1)NCCCN2C1CCOCC1.
What is the InChIKey of 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is BUBWCUYRLNCZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-5-14-13(4-1)15-8-3-9-16(14)12-6-10-17-11-7-12/h1-2,4-5,12,15H,3,6-11H2.
What are the key properties of 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 232.33 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 64851045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).