(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one

C24H29FN2OS — CID 118666298

IUPAC(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
SMILESCN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)/C=C\c3ccccc3)C2)CC1
InChIInChI=1S/C24H29FN2OS/c1-26(2)24(20-9-10-21(25)29-20)14-12-23(13-15-24)16-17-27(18-23)22(28)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3/b11-8-
InChIKeyKQLWRDOFZMUAAI-FLIBITNWSA-N
MW412.57 g/mol
LogP5.15
Rot. Bonds4

About (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one

(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 118666298) has the molecular formula C24H29FN2OS and a molecular weight of 412.57 g/mol. Its IUPAC name is (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
PubChem CID118666298
Molecular FormulaC24H29FN2OS
Molecular Weight412.57 g/mol
Exact Mass412.20
IUPAC Name(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one
SMILESCN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)/C=C\c3ccccc3)C2)CC1
InChIInChI=1S/C24H29FN2OS/c1-26(2)24(20-9-10-21(25)29-20)14-12-23(13-15-24)16-17-27(18-23)22(28)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3/b11-8-
InChIKeyKQLWRDOFZMUAAI-FLIBITNWSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[8-(Dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-methylbutan-1-one
CID 155536757
1-[8-(Dimethylamino)-8-(3-methylthiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]butan-1-one
CID 155537352
N-benzyl-5-(4-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 29856455
7-(2,3-Difluorobenzyl)-2-[(5-methyl-2-thienyl)carbonyl]-2,7-diazaspiro[4.5]decane
CID 45194313
5-(4-fluorophenyl)-N-methyl-N-(2-phenylethyl)thiophene-2-carboxamide
CID 46082635
1-[5-(4-Fluorophenyl)thiophene-2-carbonyl]-2-methylpyrrolidine
CID 46082896
2-[acetyl(2-pyrrolidin-1-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 4233997
[3-(3-Fluorophenyl)-4-[[methyl(propan-2-yl)amino]methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 46062781
N-[(4-fluorophenyl)methyl]-N-[[4-(4-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methyl]acetamide
CID 46063101
N-Cyclohexyl-N-{[4-(4-methylphenyl)-1-[(3-methylthiophen-2-YL)methyl]pyrrolidin-3-YL]methyl}acetamide
CID 46071896
N-Cyclohexyl-5-(4-fluorophenyl)-N-(prop-2-EN-1-YL)thiophene-2-carboxamide
CID 46082873
1-[4-[[5-(3-Fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propan-1-one
CID 60435241

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one (CID 118666298) is (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one is CN(C)C1(c2ccc(F)s2)CCC2(CCN(C(=O)/C=C\c3ccccc3)C2)CC1.
What is the InChIKey of (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
The InChIKey is KQLWRDOFZMUAAI-FLIBITNWSA-N. The full InChI is InChI=1S/C24H29FN2OS/c1-26(2)24(20-9-10-21(25)29-20)14-12-23(13-15-24)16-17-27(18-23)22(28)11-8-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3/b11-8-.
What are the key properties of (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one?
(Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 412.57 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[8-(dimethylamino)-8-(5-fluorothiophen-2-yl)-2-azaspiro[4.5]decan-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 118666298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).