2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine

C20H37NO — CID 167609991

IUPAC2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine
SMILESCC(C)C1=C(C(C)C)OC(C(C)C)=C(C(C)C)N(C(C)C)C1
InChIInChI=1S/C20H37NO/c1-12(2)17-11-21(16(9)10)18(13(3)4)20(15(7)8)22-19(17)14(5)6/h12-16H,11H2,1-10H3
InChIKeyYWDXEMCHNHSGKU-UHFFFAOYSA-N
MW307.52 g/mol
LogP5.82
Rot. Bonds5

About 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine

2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine (PubChem CID 167609991) has the molecular formula C20H37NO and a molecular weight of 307.52 g/mol. Its IUPAC name is 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine.

Molecular Properties

Compound Name2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine
PubChem CID167609991
Molecular FormulaC20H37NO
Molecular Weight307.52 g/mol
Exact Mass307.29
IUPAC Name2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine
SMILESCC(C)C1=C(C(C)C)OC(C(C)C)=C(C(C)C)N(C(C)C)C1
InChIInChI=1S/C20H37NO/c1-12(2)17-11-21(16(9)10)18(13(3)4)20(15(7)8)22-19(17)14(5)6/h12-16H,11H2,1-10H3
InChIKeyYWDXEMCHNHSGKU-UHFFFAOYSA-N
XLogP5.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.52
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine?
The IUPAC name of 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine (CID 167609991) is 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine.
What is the SMILES notation for 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine?
The canonical SMILES for 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine is CC(C)C1=C(C(C)C)OC(C(C)C)=C(C(C)C)N(C(C)C)C1.
What is the InChIKey of 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine?
The InChIKey is YWDXEMCHNHSGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO/c1-12(2)17-11-21(16(9)10)18(13(3)4)20(15(7)8)22-19(17)14(5)6/h12-16H,11H2,1-10H3.
What are the key properties of 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine?
2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine has a molecular weight of 307.52 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7-penta(propan-2-yl)-5H-1,4-oxazepine is sourced from PubChem (CID 167609991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).