1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C26H30FN5O4S — CID 110201989

IUPAC1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCn1cnc(S(=O)(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CCNC(=O)CC2c2ccccc2)c1
InChIInChI=1S/C26H30FN5O4S/c1-30-18-25(29-19-30)37(35,36)32-13-6-12-31(26(34)16-20-7-5-10-22(27)15-20)14-11-28-24(33)17-23(32)21-8-3-2-4-9-21/h2-5,7-10,15,18-19,23H,6,11-14,16-17H2,1H3,(H,28,33)
InChIKeyOCMLTGHVTNQDPZ-UHFFFAOYSA-N
MW527.62 g/mol
LogP2.27
Rot. Bonds5

About 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201989) has the molecular formula C26H30FN5O4S and a molecular weight of 527.62 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201989
Molecular FormulaC26H30FN5O4S
Molecular Weight527.62 g/mol
Exact Mass527.20
IUPAC Name1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCn1cnc(S(=O)(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CCNC(=O)CC2c2ccccc2)c1
InChIInChI=1S/C26H30FN5O4S/c1-30-18-25(29-19-30)37(35,36)32-13-6-12-31(26(34)16-20-7-5-10-22(27)15-20)14-11-28-24(33)17-23(32)21-8-3-2-4-9-21/h2-5,7-10,15,18-19,23H,6,11-14,16-17H2,1H3,(H,28,33)
InChIKeyOCMLTGHVTNQDPZ-UHFFFAOYSA-N
XLogP2.27
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6-methoxypyridine-3-carbonyl)-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201995
2-[(3-fluorophenyl)methyl]-6-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 95818487
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110202020
formic acid;9-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 171317559
8-[2-(3-fluorophenyl)acetyl]-1-oxa-4,8-diazacycloundecan-5-one
CID 110201618
1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201783
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
2-(3-methoxyphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 56918990
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]-4,5-dihydro-1H-pyridazin-6-one
CID 110809736
6-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119182737
4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 92617111
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201989) is 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is Cn1cnc(S(=O)(=O)N2CCCN(C(=O)Cc3cccc(F)c3)CCNC(=O)CC2c2ccccc2)c1.
What is the InChIKey of 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is OCMLTGHVTNQDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O4S/c1-30-18-25(29-19-30)37(35,36)32-13-6-12-31(26(34)16-20-7-5-10-22(27)15-20)14-11-28-24(33)17-23(32)21-8-3-2-4-9-21/h2-5,7-10,15,18-19,23H,6,11-14,16-17H2,1H3,(H,28,33).
What are the key properties of 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 527.62 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)acetyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).