7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C13H16ClNO2 — CID 131908650

IUPAC7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1ccc2c(c1)CN(C1CCOC1)CCO2
InChIInChI=1S/C13H16ClNO2/c14-11-1-2-13-10(7-11)8-15(4-6-17-13)12-3-5-16-9-12/h1-2,7,12H,3-6,8-9H2
InChIKeyXSLOFTKQTOAELR-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.32
Rot. Bonds1

About 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine

7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 131908650) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID131908650
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine
SMILESClc1ccc2c(c1)CN(C1CCOC1)CCO2
InChIInChI=1S/C13H16ClNO2/c14-11-1-2-13-10(7-11)8-15(4-6-17-13)12-3-5-16-9-12/h1-2,7,12H,3-6,8-9H2
InChIKeyXSLOFTKQTOAELR-UHFFFAOYSA-N
XLogP2.32
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 131908650) is 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is Clc1ccc2c(c1)CN(C1CCOC1)CCO2.
What is the InChIKey of 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is XSLOFTKQTOAELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-11-1-2-13-10(7-11)8-15(4-6-17-13)12-3-5-16-9-12/h1-2,7,12H,3-6,8-9H2.
What are the key properties of 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine?
7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 253.73 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(oxolan-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 131908650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).