3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine

C13H13ClN2O — CID 135367821

IUPAC3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
SMILESClc1cccc(-c2noc3c2CCNCC3)c1
InChIInChI=1S/C13H13ClN2O/c14-10-3-1-2-9(8-10)13-11-4-6-15-7-5-12(11)17-16-13/h1-3,8,15H,4-7H2
InChIKeyAPEUNDQFHINIPD-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.68
Rot. Bonds1

About 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine

3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine (PubChem CID 135367821) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
PubChem CID135367821
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine
SMILESClc1cccc(-c2noc3c2CCNCC3)c1
InChIInChI=1S/C13H13ClN2O/c14-10-3-1-2-9(8-10)13-11-4-6-15-7-5-12(11)17-16-13/h1-3,8,15H,4-7H2
InChIKeyAPEUNDQFHINIPD-UHFFFAOYSA-N
XLogP2.68
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The IUPAC name of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine (CID 135367821) is 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine.
What is the SMILES notation for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The canonical SMILES for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine is Clc1cccc(-c2noc3c2CCNCC3)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
The InChIKey is APEUNDQFHINIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-10-3-1-2-9(8-10)13-11-4-6-15-7-5-12(11)17-16-13/h1-3,8,15H,4-7H2.
What are the key properties of 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine?
3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine has a molecular weight of 248.71 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,2]oxazolo[4,5-d]azepine is sourced from PubChem (CID 135367821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).