6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one

C16H21FN2O2 — CID 83237728

IUPAC6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCCN1C(=O)C2(CC2)NC1c1ccc(OC)c(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-4-9-19-14(18-16(7-8-16)15(19)20)11-5-6-13(21-2)12(17)10-11/h5-6,10,14,18H,3-4,7-9H2,1-2H3
InChIKeyZWXPOJYRIKBDTL-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.60
Rot. Bonds5

About 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one

6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83237728) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83237728
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCCN1C(=O)C2(CC2)NC1c1ccc(OC)c(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-4-9-19-14(18-16(7-8-16)15(19)20)11-5-6-13(21-2)12(17)10-11/h5-6,10,14,18H,3-4,7-9H2,1-2H3
InChIKeyZWXPOJYRIKBDTL-UHFFFAOYSA-N
XLogP2.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83237728) is 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one is CCCCN1C(=O)C2(CC2)NC1c1ccc(OC)c(F)c1.
What is the InChIKey of 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is ZWXPOJYRIKBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-3-4-9-19-14(18-16(7-8-16)15(19)20)11-5-6-13(21-2)12(17)10-11/h5-6,10,14,18H,3-4,7-9H2,1-2H3.
What are the key properties of 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one?
6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 292.35 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(3-fluoro-4-methoxyphenyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83237728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).