7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

C21H27FN2O3 — CID 45199118

IUPAC7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(C1CCOCC1)N1CCC2(CCCN(Cc3ccccc3F)C2=O)C1
InChIInChI=1S/C21H27FN2O3/c22-18-5-2-1-4-17(18)14-23-10-3-8-21(20(23)26)9-11-24(15-21)19(25)16-6-12-27-13-7-16/h1-2,4-5,16H,3,6-15H2
InChIKeyGBXVJAJEPLZCKY-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.59
Rot. Bonds3

About 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 45199118) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID45199118
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
SMILESO=C(C1CCOCC1)N1CCC2(CCCN(Cc3ccccc3F)C2=O)C1
InChIInChI=1S/C21H27FN2O3/c22-18-5-2-1-4-17(18)14-23-10-3-8-21(20(23)26)9-11-24(15-21)19(25)16-6-12-27-13-7-16/h1-2,4-5,16H,3,6-15H2
InChIKeyGBXVJAJEPLZCKY-UHFFFAOYSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one (CID 45199118) is 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is O=C(C1CCOCC1)N1CCC2(CCCN(Cc3ccccc3F)C2=O)C1.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is GBXVJAJEPLZCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c22-18-5-2-1-4-17(18)14-23-10-3-8-21(20(23)26)9-11-24(15-21)19(25)16-6-12-27-13-7-16/h1-2,4-5,16H,3,6-15H2.
What are the key properties of 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one?
7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 374.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-2-(oxane-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 45199118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).