4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane

C14H20N2O — CID 81215541

IUPAC4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane
SMILESc1cc2c(c(N3CCCOCC3)c1)CCNC2
InChIInChI=1S/C14H20N2O/c1-3-12-11-15-6-5-13(12)14(4-1)16-7-2-9-17-10-8-16/h1,3-4,15H,2,5-11H2
InChIKeyTWFOTVGPVPYHSQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.56
Rot. Bonds1

About 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane

4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane (PubChem CID 81215541) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane
PubChem CID81215541
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane
SMILESc1cc2c(c(N3CCCOCC3)c1)CCNC2
InChIInChI=1S/C14H20N2O/c1-3-12-11-15-6-5-13(12)14(4-1)16-7-2-9-17-10-8-16/h1,3-4,15H,2,5-11H2
InChIKeyTWFOTVGPVPYHSQ-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane?
The IUPAC name of 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane (CID 81215541) is 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane?
The canonical SMILES for 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane is c1cc2c(c(N3CCCOCC3)c1)CCNC2.
What is the InChIKey of 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane?
The InChIKey is TWFOTVGPVPYHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-12-11-15-6-5-13(12)14(4-1)16-7-2-9-17-10-8-16/h1,3-4,15H,2,5-11H2.
What are the key properties of 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane?
4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane has a molecular weight of 232.33 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,4-oxazepane is sourced from PubChem (CID 81215541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).