5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one

C21H30FN3O3S — CID 137407598

IUPAC5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(CCS(C)(=O)=O)C(=O)N2CC2CC2)C1
InChIInChI=1S/C21H30FN3O3S/c1-23(2)21(17-5-4-6-18(22)11-17)13-20(14-21)15-24(9-10-29(3,27)28)19(26)25(20)12-16-7-8-16/h4-6,11,16H,7-10,12-15H2,1-3H3
InChIKeyWRGGHRJVEYSZET-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.31
Rot. Bonds7

About 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one

5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one (PubChem CID 137407598) has the molecular formula C21H30FN3O3S and a molecular weight of 423.55 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one
PubChem CID137407598
Molecular FormulaC21H30FN3O3S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(CCS(C)(=O)=O)C(=O)N2CC2CC2)C1
InChIInChI=1S/C21H30FN3O3S/c1-23(2)21(17-5-4-6-18(22)11-17)13-20(14-21)15-24(9-10-29(3,27)28)19(26)25(20)12-16-7-8-16/h4-6,11,16H,7-10,12-15H2,1-3H3
InChIKeyWRGGHRJVEYSZET-UHFFFAOYSA-N
XLogP2.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one?
The IUPAC name of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one (CID 137407598) is 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one is CN(C)C1(c2cccc(F)c2)CC2(CN(CCS(C)(=O)=O)C(=O)N2CC2CC2)C1.
What is the InChIKey of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one?
The InChIKey is WRGGHRJVEYSZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3S/c1-23(2)21(17-5-4-6-18(22)11-17)13-20(14-21)15-24(9-10-29(3,27)28)19(26)25(20)12-16-7-8-16/h4-6,11,16H,7-10,12-15H2,1-3H3.
What are the key properties of 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one?
5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one has a molecular weight of 423.55 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-7-(2-methylsulfonylethyl)-5,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137407598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).