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

C21H27FN4O — CID 137407635

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

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

3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile (PubChem CID 137407635) 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-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile
PubChem CID137407635
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-7-yl]propanenitrile
SMILESCN(C)C1(c2cccc(F)c2)CC2(CN(CCC#N)C(=O)N2CC2CC2)C1
InChIInChI=1S/C21H27FN4O/c1-24(2)21(17-5-3-6-18(22)11-17)13-20(14-21)15-25(10-4-9-23)19(27)26(20)12-16-7-8-16/h3,5-6,11,16H,4,7-8,10,12-15H2,1-2H3
InChIKeySBNZCNPSMPKYCU-UHFFFAOYSA-N
XLogP3.18
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

US10343992, Example 207
CID 122590561
US10343992, Example 189
CID 122590629
US10793528, Example SC_5083
CID 130200861
US10793556, Example SC_5061
CID 130202916
US10738015, Example SC-31
CID 137407598
US10738015, Example SC-33
CID 137407618
US10738015, Example SC-37
CID 137407637
US10738015, Example SC-47
CID 137407647
US10738015, Example SC-42
CID 137407689
US10793556, Example SC_4014
CID 130200959
US10793556, Example SC_5075
CID 130200968
US10793556, Example SC_4018
CID 130202862

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-7-yl]propanenitrile?
The IUPAC name of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile (CID 137407635) is 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile.
What is the SMILES notation for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
The canonical SMILES for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile is CN(C)C1(c2cccc(F)c2)CC2(CN(CCC#N)C(=O)N2CC2CC2)C1.
What is the InChIKey of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
The InChIKey is SBNZCNPSMPKYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-24(2)21(17-5-3-6-18(22)11-17)13-20(14-21)15-25(10-4-9-23)19(27)26(20)12-16-7-8-16/h3,5-6,11,16H,4,7-8,10,12-15H2,1-2H3.
What are the key properties of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
3-[5-(cyclopropylmethyl)-2-(dimethylamino)-2-(3-fluorophenyl)-6-oxo-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile has a molecular weight of 370.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 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-7-yl]propanenitrile is sourced from PubChem (CID 137407635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).