2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C20H27FN2O2 — CID 131647711

IUPAC2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(Cc2cccc(F)c2)CCC12CCN(CC1CCOCC1)C2
InChIInChI=1S/C20H27FN2O2/c21-18-3-1-2-17(12-18)14-23-9-7-20(19(23)24)6-8-22(15-20)13-16-4-10-25-11-5-16/h1-3,12,16H,4-11,13-15H2
InChIKeyQCUBQHUANMLDCE-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.68
Rot. Bonds4

About 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 131647711) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID131647711
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(Cc2cccc(F)c2)CCC12CCN(CC1CCOCC1)C2
InChIInChI=1S/C20H27FN2O2/c21-18-3-1-2-17(12-18)14-23-9-7-20(19(23)24)6-8-22(15-20)13-16-4-10-25-11-5-16/h1-3,12,16H,4-11,13-15H2
InChIKeyQCUBQHUANMLDCE-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Pyrrolidinone, 1-((3-fluorophenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077972
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-5-(octyloxy)-, (+-)-
CID 3077973
N2-[(4-Fluorophenyl)methyl]-N4,N4-dimethyl-8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxamide
CID 91924909
2-(Cyclopentylmethyl)-7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45171090
[1-(2-Fluorobenzyl)piperidin-4-yl](pyrrolidin-1-yl)methanone
CID 883953
7-(2,3-Difluorobenzyl)-2-(4-pentenoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45201470
7-(2,3-Difluorobenzyl)-2-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 45233849
1-[(4-Fluorophenyl)methyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 46705212
1-[(2-Fluorophenyl)methyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 46705254
2-(3,5-Difluorobenzyl)-8-(tetrahydro-3-furanylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72907532
1-[4-(Methoxymethyl)-8-[(2,4,5-trifluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-YL]ethan-1-one
CID 91910551
2-(2,5-difluorobenzoyl)-N,N-dimethyl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912601

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 131647711) is 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(Cc2cccc(F)c2)CCC12CCN(CC1CCOCC1)C2.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is QCUBQHUANMLDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c21-18-3-1-2-17(12-18)14-23-9-7-20(19(23)24)6-8-22(15-20)13-16-4-10-25-11-5-16/h1-3,12,16H,4-11,13-15H2.
What are the key properties of 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 346.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 131647711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).