2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C27H23FN4O4S — CID 18559771

IUPAC2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIInChI=1S/C27H23FN4O4S/c1-15-24-21(17(13-33)12-29-15)11-22-26(36-24)31-25(16-6-8-18(28)9-7-16)32-27(22)37-14-23(34)30-19-4-3-5-20(10-19)35-2/h3-10,12,33H,11,13-14H2,1-2H3,(H,30,34)
InChIKeyIARVTIYUJMDGFZ-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.91
Rot. Bonds7

About 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 18559771) has the molecular formula C27H23FN4O4S and a molecular weight of 518.57 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID18559771
Molecular FormulaC27H23FN4O4S
Molecular Weight518.57 g/mol
Exact Mass518.14
IUPAC Name2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1
InChIInChI=1S/C27H23FN4O4S/c1-15-24-21(17(13-33)12-29-15)11-22-26(36-24)31-25(16-6-8-18(28)9-7-16)32-27(22)37-14-23(34)30-19-4-3-5-20(10-19)35-2/h3-10,12,33H,11,13-14H2,1-2H3,(H,30,34)
InChIKeyIARVTIYUJMDGFZ-UHFFFAOYSA-N
XLogP4.91
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 18559772
N-(3,4-dimethylphenyl)-2-[[11-(hydroxymethyl)-5-(4-methoxyphenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
CID 20900141
N-(4-fluorophenyl)-2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]acetamide
CID 20900119
2-[[5-(4-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18559924
2-[[11-(hydroxymethyl)-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 171146242
[7-[(3-methoxyphenyl)methylsulfanyl]-14-methyl-5-(4-methylphenyl)-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
CID 18559275
2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18559843
2-[[11-(hydroxymethyl)-14-methyl-5-phenyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20900108
2-[[5-(4-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 20900167
2-[[5-(2-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 2151772
2-[[5-(3-chlorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20900161
[7-[(2,5-dimethylphenyl)methylsulfanyl]-5-(4-fluorophenyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-11-yl]methanol
CID 20900312

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 18559771) is 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nc(-c3ccc(F)cc3)nc3c2Cc2c(CO)cnc(C)c2O3)c1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is IARVTIYUJMDGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S/c1-15-24-21(17(13-33)12-29-15)11-22-26(36-24)31-25(16-6-8-18(28)9-7-16)32-27(22)37-14-23(34)30-19-4-3-5-20(10-19)35-2/h3-10,12,33H,11,13-14H2,1-2H3,(H,30,34).
What are the key properties of 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 518.57 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-11-(hydroxymethyl)-14-methyl-2-oxa-4,6,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-7-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 18559771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).