2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine

C11H21NO — CID 138703350

IUPAC2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine
SMILESCC(C)C1=C(C(C)C)OCCCN1
InChIInChI=1S/C11H21NO/c1-8(2)10-11(9(3)4)13-7-5-6-12-10/h8-9,12H,5-7H2,1-4H3
InChIKeyZGQYLSCTVVWFJL-UHFFFAOYSA-N
MW183.29 g/mol
LogP2.52
Rot. Bonds2

About 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine

2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine (PubChem CID 138703350) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Name2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine
PubChem CID138703350
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine
SMILESCC(C)C1=C(C(C)C)OCCCN1
InChIInChI=1S/C11H21NO/c1-8(2)10-11(9(3)4)13-7-5-6-12-10/h8-9,12H,5-7H2,1-4H3
InChIKeyZGQYLSCTVVWFJL-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine?
The IUPAC name of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine (CID 138703350) is 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine.
What is the SMILES notation for 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine?
The canonical SMILES for 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine is CC(C)C1=C(C(C)C)OCCCN1.
What is the InChIKey of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine?
The InChIKey is ZGQYLSCTVVWFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-8(2)10-11(9(3)4)13-7-5-6-12-10/h8-9,12H,5-7H2,1-4H3.
What are the key properties of 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine?
2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine has a molecular weight of 183.29 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(propan-2-yl)-4,5,6,7-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 138703350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).