3-propyl-2,7-dihydro-1,3-oxazepin-4-one

C8H13NO2 — CID 123165657

IUPAC3-propyl-2,7-dihydro-1,3-oxazepin-4-one
SMILESCCCN1COCC=CC1=O
InChIInChI=1S/C8H13NO2/c1-2-5-9-7-11-6-3-4-8(9)10/h3-4H,2,5-7H2,1H3
InChIKeyDNWXTGKPLORZEE-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.77
Rot. Bonds2

About 3-propyl-2,7-dihydro-1,3-oxazepin-4-one

3-propyl-2,7-dihydro-1,3-oxazepin-4-one (PubChem CID 123165657) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-propyl-2,7-dihydro-1,3-oxazepin-4-one.

Molecular Properties

Compound Name3-propyl-2,7-dihydro-1,3-oxazepin-4-one
PubChem CID123165657
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-propyl-2,7-dihydro-1,3-oxazepin-4-one
SMILESCCCN1COCC=CC1=O
InChIInChI=1S/C8H13NO2/c1-2-5-9-7-11-6-3-4-8(9)10/h3-4H,2,5-7H2,1H3
InChIKeyDNWXTGKPLORZEE-UHFFFAOYSA-N
XLogP0.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-2,7-dihydro-1,3-oxazepin-4-one?
The IUPAC name of 3-propyl-2,7-dihydro-1,3-oxazepin-4-one (CID 123165657) is 3-propyl-2,7-dihydro-1,3-oxazepin-4-one.
What is the SMILES notation for 3-propyl-2,7-dihydro-1,3-oxazepin-4-one?
The canonical SMILES for 3-propyl-2,7-dihydro-1,3-oxazepin-4-one is CCCN1COCC=CC1=O.
What is the InChIKey of 3-propyl-2,7-dihydro-1,3-oxazepin-4-one?
The InChIKey is DNWXTGKPLORZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-5-9-7-11-6-3-4-8(9)10/h3-4H,2,5-7H2,1H3.
What are the key properties of 3-propyl-2,7-dihydro-1,3-oxazepin-4-one?
3-propyl-2,7-dihydro-1,3-oxazepin-4-one has a molecular weight of 155.20 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2,7-dihydro-1,3-oxazepin-4-one is sourced from PubChem (CID 123165657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).