1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone

C19H27FN2O3 — CID 97385828

IUPAC1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
SMILESCN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)Cc3cccc(F)c3)C2)O1
InChIInChI=1S/C19H27FN2O3/c1-21(2)12-17-6-7-19(25-17)13-22(8-9-24-14-19)18(23)11-15-4-3-5-16(20)10-15/h3-5,10,17H,6-9,11-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyGDWPPCIFNVAPOD-IEBWSBKVSA-N
MW350.43 g/mol
LogP1.71
Rot. Bonds4

About 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone

1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 97385828) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
PubChem CID97385828
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone
SMILESCN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)Cc3cccc(F)c3)C2)O1
InChIInChI=1S/C19H27FN2O3/c1-21(2)12-17-6-7-19(25-17)13-22(8-9-24-14-19)18(23)11-15-4-3-5-16(20)10-15/h3-5,10,17H,6-9,11-14H2,1-2H3/t17-,19-/m1/s1
InChIKeyGDWPPCIFNVAPOD-IEBWSBKVSA-N
XLogP1.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R,5S)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-thiophen-2-ylethanone
CID 97385846
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-pyridazin-4-ylmethanone
CID 97451964
[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1-methylpyrrol-2-yl)methanone
CID 124818113
(5-cyclopropyl-1,2-oxazol-3-yl)-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 131669528
1-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155835024
1-[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(1-hydroxycyclobutyl)ethanone;2,2,2-trifluoroacetic acid
CID 155869325
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(1H-indol-5-yl)methanone
CID 131642167
2-(3-fluorophenyl)-1-[(5S,6S)-6-hydroxy-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone
CID 110156402
[2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-(2-methoxy-3-pyridinyl)methanone
CID 131672086
1-[2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]propan-1-one
CID 131642573
1-[(3aR,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-(3-fluorophenyl)ethanone
CID 97377913
2-[[furan-2-ylmethyl(methyl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecane-7-carboxamide
CID 131663642

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone (CID 97385828) is 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone is CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)Cc3cccc(F)c3)C2)O1.
What is the InChIKey of 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is GDWPPCIFNVAPOD-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H27FN2O3/c1-21(2)12-17-6-7-19(25-17)13-22(8-9-24-14-19)18(23)11-15-4-3-5-16(20)10-15/h3-5,10,17H,6-9,11-14H2,1-2H3/t17-,19-/m1/s1.
What are the key properties of 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone?
1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 350.43 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2-[(dimethylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 97385828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).