2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone

C26H26FNO3S — CID 170297864

IUPAC2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCc1csc(CC2CC3(CN2C(=O)Cc2ccc(-c4ccc(F)cc4)cc2)OCCO3)c1
InChIInChI=1S/C26H26FNO3S/c1-18-12-24(32-16-18)14-23-15-26(30-10-11-31-26)17-28(23)25(29)13-19-2-4-20(5-3-19)21-6-8-22(27)9-7-21/h2-9,12,16,23H,10-11,13-15,17H2,1H3
InChIKeyHDZSHZKGLQQGNG-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.99
Rot. Bonds5

About 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone

2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone (PubChem CID 170297864) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone
PubChem CID170297864
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone
SMILESCc1csc(CC2CC3(CN2C(=O)Cc2ccc(-c4ccc(F)cc4)cc2)OCCO3)c1
InChIInChI=1S/C26H26FNO3S/c1-18-12-24(32-16-18)14-23-15-26(30-10-11-31-26)17-28(23)25(29)13-19-2-4-20(5-3-19)21-6-8-22(27)9-7-21/h2-9,12,16,23H,10-11,13-15,17H2,1H3
InChIKeyHDZSHZKGLQQGNG-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone with MolForge

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Related Compounds

7-[2-(4-phenylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198771
7-[2-[[5-(4-fluorophenyl)-2-methylphenyl]methyl-formylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 170963332
(8S)-7-[2-(4-tert-butylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 166317397
(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198102
7-[2-[9-(difluoromethoxy)-9H-fluoren-3-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carbaldehyde;ethane;formamide;methanimidamide;N-methyl-1-(4-methylthiophen-2-yl)methanamine
CID 169199149
N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[4-fluoro-5-(4-fluorophenyl)-2-pyridinyl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide;formamide
CID 169199586
4-[2-(4-fluorophenyl)acetyl]-3-(4-methylphenyl)piperazin-2-one
CID 110420024
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
2-(4-fluorophenyl)-1-[4-(thiophen-2-ylmethyl)piperidin-1-yl]ethanone
CID 110289457
(3R)-N-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxamide
CID 95087491
1-[5,5-dimethyl-2-(4-methylphenyl)morpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 110327442
1-[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 110601864

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone (CID 170297864) is 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone is Cc1csc(CC2CC3(CN2C(=O)Cc2ccc(-c4ccc(F)cc4)cc2)OCCO3)c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
The InChIKey is HDZSHZKGLQQGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S/c1-18-12-24(32-16-18)14-23-15-26(30-10-11-31-26)17-28(23)25(29)13-19-2-4-20(5-3-19)21-6-8-22(27)9-7-21/h2-9,12,16,23H,10-11,13-15,17H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone?
2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone has a molecular weight of 451.56 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]-1-[8-[(4-methylthiophen-2-yl)methyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]ethanone is sourced from PubChem (CID 170297864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).