4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde

C16H16FNO3 — CID 169257457

IUPAC4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde
SMILESO=Cc1cc(F)c(N2CC3(CCC(=O)CC3)C2)cc1C=O
InChIInChI=1S/C16H16FNO3/c17-14-5-11(7-19)12(8-20)6-15(14)18-9-16(10-18)3-1-13(21)2-4-16/h5-8H,1-4,9-10H2
InChIKeyNEEWZJKFVFTCBL-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.40
Rot. Bonds3

About 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde

4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde (PubChem CID 169257457) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde.

Molecular Properties

Compound Name4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde
PubChem CID169257457
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde
SMILESO=Cc1cc(F)c(N2CC3(CCC(=O)CC3)C2)cc1C=O
InChIInChI=1S/C16H16FNO3/c17-14-5-11(7-19)12(8-20)6-15(14)18-9-16(10-18)3-1-13(21)2-4-16/h5-8H,1-4,9-10H2
InChIKeyNEEWZJKFVFTCBL-UHFFFAOYSA-N
XLogP2.40
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde?
The IUPAC name of 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde (CID 169257457) is 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde.
What is the SMILES notation for 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde?
The canonical SMILES for 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde is O=Cc1cc(F)c(N2CC3(CCC(=O)CC3)C2)cc1C=O.
What is the InChIKey of 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde?
The InChIKey is NEEWZJKFVFTCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c17-14-5-11(7-19)12(8-20)6-15(14)18-9-16(10-18)3-1-13(21)2-4-16/h5-8H,1-4,9-10H2.
What are the key properties of 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde?
4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde has a molecular weight of 289.31 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(7-oxo-2-azaspiro[3.5]nonan-2-yl)phthalaldehyde is sourced from PubChem (CID 169257457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).