7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one

C13H12F2N2O4 — CID 126803266

IUPAC7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1cccc2[nH]c(=O)oc12)N1CCOCC(F)(F)C1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)6-17(4-5-20-7-13)11(18)8-2-1-3-9-10(8)21-12(19)16-9/h1-3H,4-7H2,(H,16,19)
InChIKeyDWWLUGUZUOWEKM-UHFFFAOYSA-N
MW298.24 g/mol
LogP1.23
Rot. Bonds1

About 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one

7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 126803266) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.24 g/mol. Its IUPAC name is 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID126803266
Molecular FormulaC13H12F2N2O4
Molecular Weight298.24 g/mol
Exact Mass298.08
IUPAC Name7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1cccc2[nH]c(=O)oc12)N1CCOCC(F)(F)C1
InChIInChI=1S/C13H12F2N2O4/c14-13(15)6-17(4-5-20-7-13)11(18)8-2-1-3-9-10(8)21-12(19)16-9/h1-3H,4-7H2,(H,16,19)
InChIKeyDWWLUGUZUOWEKM-UHFFFAOYSA-N
XLogP1.23
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one (CID 126803266) is 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one is O=C(c1cccc2[nH]c(=O)oc12)N1CCOCC(F)(F)C1.
What is the InChIKey of 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is DWWLUGUZUOWEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c14-13(15)6-17(4-5-20-7-13)11(18)8-2-1-3-9-10(8)21-12(19)16-9/h1-3H,4-7H2,(H,16,19).
What are the key properties of 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one?
7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 298.24 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6,6-difluoro-1,4-oxazepane-4-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 126803266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).