8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one

C37H38F2N4O2S — CID 142917551

IUPAC8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC1CC(F)=CC=C1C1(c2ccc(F)cc2)N=C(c2cccs2)N(CCCN2CCC3(CC2)CCN(c2ccccc2)C3=O)C1=O
InChIInChI=1S/C37H38F2N4O2S/c1-26-25-29(39)14-15-31(26)37(27-10-12-28(38)13-11-27)35(45)43(33(40-37)32-9-5-24-46-32)20-6-19-41-21-16-36(17-22-41)18-23-42(34(36)44)30-7-3-2-4-8-30/h2-5,7-15,24,26H,6,16-23,25H2,1H3
InChIKeyWUHIBIAFLYTNLA-UHFFFAOYSA-N
MW640.80 g/mol
LogP7.10
Rot. Bonds8

About 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one

8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 142917551) has the molecular formula C37H38F2N4O2S and a molecular weight of 640.80 g/mol. Its IUPAC name is 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID142917551
Molecular FormulaC37H38F2N4O2S
Molecular Weight640.80 g/mol
Exact Mass640.27
IUPAC Name8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCC1CC(F)=CC=C1C1(c2ccc(F)cc2)N=C(c2cccs2)N(CCCN2CCC3(CC2)CCN(c2ccccc2)C3=O)C1=O
InChIInChI=1S/C37H38F2N4O2S/c1-26-25-29(39)14-15-31(26)37(27-10-12-28(38)13-11-27)35(45)43(33(40-37)32-9-5-24-46-32)20-6-19-41-21-16-36(17-22-41)18-23-42(34(36)44)30-7-3-2-4-8-30/h2-5,7-15,24,26H,6,16-23,25H2,1H3
InChIKeyWUHIBIAFLYTNLA-UHFFFAOYSA-N
XLogP7.10
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one (CID 142917551) is 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one is CC1CC(F)=CC=C1C1(c2ccc(F)cc2)N=C(c2cccs2)N(CCCN2CCC3(CC2)CCN(c2ccccc2)C3=O)C1=O.
What is the InChIKey of 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is WUHIBIAFLYTNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N4O2S/c1-26-25-29(39)14-15-31(26)37(27-10-12-28(38)13-11-27)35(45)43(33(40-37)32-9-5-24-46-32)20-6-19-41-21-16-36(17-22-41)18-23-42(34(36)44)30-7-3-2-4-8-30/h2-5,7-15,24,26H,6,16-23,25H2,1H3.
What are the key properties of 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one?
8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 640.80 g/mol, XLogP of 7.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-4-(4-fluorophenyl)-5-oxo-2-thiophen-2-ylimidazol-1-yl]propyl]-2-phenyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 142917551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).