N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide

C22H21FN2O4 — CID 131661543

IUPACN-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CC12CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H21FN2O4/c23-15-3-1-14(2-4-15)9-20(26)25-8-7-22(12-25)11-17(22)21(27)24-16-5-6-18-19(10-16)29-13-28-18/h1-6,10,17H,7-9,11-13H2,(H,24,27)
InChIKeyYEMLPHMLRCBLSJ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.97
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 131661543) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
PubChem CID131661543
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CC12CCN(C(=O)Cc1ccc(F)cc1)C2
InChIInChI=1S/C22H21FN2O4/c23-15-3-1-14(2-4-15)9-20(26)25-8-7-22(12-25)11-17(22)21(27)24-16-5-6-18-19(10-16)29-13-28-18/h1-6,10,17H,7-9,11-13H2,(H,24,27)
InChIKeyYEMLPHMLRCBLSJ-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-N-(1,3-benzodioxol-5-yl)-5-N,5-N-dimethyl-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97372544
6-[2-(1,3-benzodioxol-5-yl)acetyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 45178295
(2S,3R)-N-(1,3-benzodioxol-5-yl)-5-(4-ethylphenyl)sulfonyl-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493444
(2R,3R)-N-(3-fluorophenyl)-5-(3-phenylpropanoyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396709
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(thiophen-2-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97493354
(2S)-N-(3,4-difluorophenyl)-6-[2-(4-methylsulfanylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42438229
(2S)-N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125175405
(2S,3S)-5-[2-(4-fluorophenyl)acetyl]-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492708
N-(1,3-benzodioxol-5-yl)-3-methyl-1-propanoylpyrrolidine-3-carboxamide
CID 46948593
2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
CID 16575048
(2S,3S)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492919

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide (CID 131661543) is N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CC12CCN(C(=O)Cc1ccc(F)cc1)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide?
The InChIKey is YEMLPHMLRCBLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c23-15-3-1-14(2-4-15)9-20(26)25-8-7-22(12-25)11-17(22)21(27)24-16-5-6-18-19(10-16)29-13-28-18/h1-6,10,17H,7-9,11-13H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 131661543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).