3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile

C21H27FN4O — CID 137407833

IUPAC3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile
SMILESCN(C)C1(c2cccc(F)c2)CC2(CNC(=O)N2CC2CC2)C1CCC#N
InChIInChI=1S/C21H27FN4O/c1-25(2)21(16-5-3-6-17(22)11-16)13-20(18(21)7-4-10-23)14-24-19(27)26(20)12-15-8-9-15/h3,5-6,11,15,18H,4,7-9,12-14H2,1-2H3,(H,24,27)
InChIKeyNIBFLXKOTWBHRX-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.08
Rot. Bonds6

About 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile

3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile (PubChem CID 137407833) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile
PubChem CID137407833
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile
SMILESCN(C)C1(c2cccc(F)c2)CC2(CNC(=O)N2CC2CC2)C1CCC#N
InChIInChI=1S/C21H27FN4O/c1-25(2)21(16-5-3-6-17(22)11-16)13-20(18(21)7-4-10-23)14-24-19(27)26(20)12-15-8-9-15/h3,5-6,11,15,18H,4,7-9,12-14H2,1-2H3,(H,24,27)
InChIKeyNIBFLXKOTWBHRX-UHFFFAOYSA-N
XLogP3.08
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile?
The IUPAC name of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile (CID 137407833) is 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile.
What is the SMILES notation for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile?
The canonical SMILES for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile is CN(C)C1(c2cccc(F)c2)CC2(CNC(=O)N2CC2CC2)C1CCC#N.
What is the InChIKey of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile?
The InChIKey is NIBFLXKOTWBHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-25(2)21(16-5-3-6-17(22)11-16)13-20(18(21)7-4-10-23)14-24-19(27)26(20)12-15-8-9-15/h3,5-6,11,15,18H,4,7-9,12-14H2,1-2H3,(H,24,27).
What are the key properties of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile?
3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile has a molecular weight of 370.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-3-yl]propanenitrile is sourced from PubChem (CID 137407833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).