4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid

C13H22F2N2O4 — CID 68821240

IUPAC4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C13H22F2N2O4/c1-2-4-13(14,15)9-10(11(18)19)16-12(20)17-5-3-7-21-8-6-17/h10H,2-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyPXAUTDQCTDYVOI-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.70
Rot. Bonds6

About 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid

4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid (PubChem CID 68821240) has the molecular formula C13H22F2N2O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid
PubChem CID68821240
Molecular FormulaC13H22F2N2O4
Molecular Weight308.33 g/mol
Exact Mass308.15
IUPAC Name4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)O
InChIInChI=1S/C13H22F2N2O4/c1-2-4-13(14,15)9-10(11(18)19)16-12(20)17-5-3-7-21-8-6-17/h10H,2-9H2,1H3,(H,16,20)(H,18,19)
InChIKeyPXAUTDQCTDYVOI-UHFFFAOYSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid?
The IUPAC name of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid (CID 68821240) is 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid?
The canonical SMILES for 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid is CCCC(F)(F)CC(NC(=O)N1CCCOCC1)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid?
The InChIKey is PXAUTDQCTDYVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O4/c1-2-4-13(14,15)9-10(11(18)19)16-12(20)17-5-3-7-21-8-6-17/h10H,2-9H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid?
4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid has a molecular weight of 308.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(1,4-oxazepane-4-carbonylamino)heptanoic acid is sourced from PubChem (CID 68821240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).