9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C13H17NO2 — CID 25012376

IUPAC9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1cc2c(c(C3CCOC3)c1)OCCNC2
InChIInChI=1S/C13H17NO2/c1-2-10-8-14-5-7-16-13(10)12(3-1)11-4-6-15-9-11/h1-3,11,14H,4-9H2
InChIKeyISPNXPJQCLRPER-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.67
Rot. Bonds1

About 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 25012376) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID25012376
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESc1cc2c(c(C3CCOC3)c1)OCCNC2
InChIInChI=1S/C13H17NO2/c1-2-10-8-14-5-7-16-13(10)12(3-1)11-4-6-15-9-11/h1-3,11,14H,4-9H2
InChIKeyISPNXPJQCLRPER-UHFFFAOYSA-N
XLogP1.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 25012376) is 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is c1cc2c(c(C3CCOC3)c1)OCCNC2.
What is the InChIKey of 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is ISPNXPJQCLRPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-10-8-14-5-7-16-13(10)12(3-1)11-4-6-15-9-11/h1-3,11,14H,4-9H2.
What are the key properties of 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 219.28 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxolan-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 25012376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).