1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C22H28FN3O3S — CID 110201780

IUPAC1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cccc(F)c2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C22H28FN3O3S/c1-30(28,29)26-13-6-12-25(17-18-7-5-10-20(23)15-18)14-11-24-22(27)16-21(26)19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyQHICUWUEFACDFM-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.54
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201780) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201780
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCS(=O)(=O)N1CCCN(Cc2cccc(F)c2)CCNC(=O)CC1c1ccccc1
InChIInChI=1S/C22H28FN3O3S/c1-30(28,29)26-13-6-12-25(17-18-7-5-10-20(23)15-18)14-11-24-22(27)16-21(26)19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,24,27)
InChIKeyQHICUWUEFACDFM-UHFFFAOYSA-N
XLogP2.54
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201780) is 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is CS(=O)(=O)N1CCCN(Cc2cccc(F)c2)CCNC(=O)CC1c1ccccc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is QHICUWUEFACDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-30(28,29)26-13-6-12-25(17-18-7-5-10-20(23)15-18)14-11-24-22(27)16-21(26)19-8-3-2-4-9-19/h2-5,7-10,15,21H,6,11-14,16-17H2,1H3,(H,24,27).
What are the key properties of 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 433.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).