15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile

C15H14FNO3 — CID 102125711

IUPAC15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile
SMILESN#CC1C2CCC1C13C(=O)OC(=O)C21C1CCC3C1F
InChIInChI=1S/C15H14FNO3/c16-11-9-3-4-10(11)15-8-2-1-7(6(8)5-17)14(9,15)12(18)20-13(15)19/h6-11H,1-4H2
InChIKeyHDPQQYKDFZYUFA-UHFFFAOYSA-N
MW275.28 g/mol
LogP1.60
Rot. Bonds

About 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile

15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile (PubChem CID 102125711) has the molecular formula C15H14FNO3 and a molecular weight of 275.28 g/mol. Its IUPAC name is 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile.

Molecular Properties

Compound Name15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile
PubChem CID102125711
Molecular FormulaC15H14FNO3
Molecular Weight275.28 g/mol
Exact Mass275.10
IUPAC Name15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile
SMILESN#CC1C2CCC1C13C(=O)OC(=O)C21C1CCC3C1F
InChIInChI=1S/C15H14FNO3/c16-11-9-3-4-10(11)15-8-2-1-7(6(8)5-17)14(9,15)12(18)20-13(15)19/h6-11H,1-4H2
InChIKeyHDPQQYKDFZYUFA-UHFFFAOYSA-N
XLogP1.60
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile?
The IUPAC name of 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile (CID 102125711) is 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile.
What is the SMILES notation for 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile?
The canonical SMILES for 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile is N#CC1C2CCC1C13C(=O)OC(=O)C21C1CCC3C1F.
What is the InChIKey of 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile?
The InChIKey is HDPQQYKDFZYUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO3/c16-11-9-3-4-10(11)15-8-2-1-7(6(8)5-17)14(9,15)12(18)20-13(15)19/h6-11H,1-4H2.
What are the key properties of 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile?
15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile has a molecular weight of 275.28 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-11,13-dioxo-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-14-carbonitrile is sourced from PubChem (CID 102125711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).