15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione

C11H21F2N5O2 — CID 86054607

IUPAC15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione
SMILESO=C1NCCNCCNCCNCCNC(=O)C1(F)F
InChIInChI=1S/C11H21F2N5O2/c12-11(13)9(19)17-7-5-15-3-1-14-2-4-16-6-8-18-10(11)20/h14-16H,1-8H2,(H,17,19)(H,18,20)
InChIKeyGMUZLSVZNQKASY-UHFFFAOYSA-N
MW293.32 g/mol
LogP-2.36
Rot. Bonds

About 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione

15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione (PubChem CID 86054607) has the molecular formula C11H21F2N5O2 and a molecular weight of 293.32 g/mol. Its IUPAC name is 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione.

Molecular Properties

Compound Name15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione
PubChem CID86054607
Molecular FormulaC11H21F2N5O2
Molecular Weight293.32 g/mol
Exact Mass293.17
IUPAC Name15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione
SMILESO=C1NCCNCCNCCNCCNC(=O)C1(F)F
InChIInChI=1S/C11H21F2N5O2/c12-11(13)9(19)17-7-5-15-3-1-14-2-4-16-6-8-18-10(11)20/h14-16H,1-8H2,(H,17,19)(H,18,20)
InChIKeyGMUZLSVZNQKASY-UHFFFAOYSA-N
XLogP-2.36
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-2.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The IUPAC name of 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione (CID 86054607) is 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione.
What is the SMILES notation for 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The canonical SMILES for 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione is O=C1NCCNCCNCCNCCNC(=O)C1(F)F.
What is the InChIKey of 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The InChIKey is GMUZLSVZNQKASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N5O2/c12-11(13)9(19)17-7-5-15-3-1-14-2-4-16-6-8-18-10(11)20/h14-16H,1-8H2,(H,17,19)(H,18,20).
What are the key properties of 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione has a molecular weight of 293.32 g/mol, XLogP of -2.36, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-difluoro-1,4,7,10,13-pentazacyclohexadecane-14,16-dione is sourced from PubChem (CID 86054607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).