7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C14H20N2O — CID 86820604

IUPAC7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1cc2c(cc1CN1CCCC1)CNCCO2
InChIInChI=1S/C14H20N2O/c1-2-7-16(6-1)11-12-3-4-14-13(9-12)10-15-5-8-17-14/h3-4,9,15H,1-2,5-8,10-11H2
InChIKeyAHIYQHNKUUPEGU-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.76
Rot. Bonds2

About 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 86820604) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID86820604
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1cc2c(cc1CN1CCCC1)CNCCO2
InChIInChI=1S/C14H20N2O/c1-2-7-16(6-1)11-12-3-4-14-13(9-12)10-15-5-8-17-14/h3-4,9,15H,1-2,5-8,10-11H2
InChIKeyAHIYQHNKUUPEGU-UHFFFAOYSA-N
XLogP1.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 86820604) is 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is c1cc2c(cc1CN1CCCC1)CNCCO2.
What is the InChIKey of 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is AHIYQHNKUUPEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-7-16(6-1)11-12-3-4-14-13(9-12)10-15-5-8-17-14/h3-4,9,15H,1-2,5-8,10-11H2.
What are the key properties of 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 232.33 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrrolidin-1-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 86820604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).