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

C12H24FN5O2 — CID 102348653

IUPAC15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione
SMILESCC1(F)C(=O)NCCNCCNCCNCCNC1=O
InChIInChI=1S/C12H24FN5O2/c1-12(13)10(19)17-8-6-15-4-2-14-3-5-16-7-9-18-11(12)20/h14-16H,2-9H2,1H3,(H,17,19)(H,18,20)
InChIKeyWRFASLQRVUBPGJ-UHFFFAOYSA-N
MW289.35 g/mol
LogP-2.27
Rot. Bonds

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

15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione (PubChem CID 102348653) has the molecular formula C12H24FN5O2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione.

Molecular Properties

Compound Name15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione
PubChem CID102348653
Molecular FormulaC12H24FN5O2
Molecular Weight289.35 g/mol
Exact Mass289.19
IUPAC Name15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione
SMILESCC1(F)C(=O)NCCNCCNCCNCCNC1=O
InChIInChI=1S/C12H24FN5O2/c1-12(13)10(19)17-8-6-15-4-2-14-3-5-16-7-9-18-11(12)20/h14-16H,2-9H2,1H3,(H,17,19)(H,18,20)
InChIKeyWRFASLQRVUBPGJ-UHFFFAOYSA-N
XLogP-2.27
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-2.27
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-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The IUPAC name of 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione (CID 102348653) is 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione.
What is the SMILES notation for 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The canonical SMILES for 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione is CC1(F)C(=O)NCCNCCNCCNCCNC1=O.
What is the InChIKey of 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
The InChIKey is WRFASLQRVUBPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FN5O2/c1-12(13)10(19)17-8-6-15-4-2-14-3-5-16-7-9-18-11(12)20/h14-16H,2-9H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione?
15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione has a molecular weight of 289.35 g/mol, XLogP of -2.27, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-15-methyl-1,4,7,10,13-pentazacyclohexadecane-14,16-dione is sourced from PubChem (CID 102348653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).