18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide

C28H34FNO3 — CID 121265949

IUPAC18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CCCCCCCCCCCCO3
InChIInChI=1S/C28H34FNO3/c1-30-28(31)26-25-22-12-10-8-6-4-2-3-5-7-9-11-19-32-23(22)17-18-24(25)33-27(26)20-13-15-21(29)16-14-20/h13-18H,2-12,19H2,1H3,(H,30,31)
InChIKeyZGUBWBVWHJDMLH-UHFFFAOYSA-N
MW451.58 g/mol
LogP7.43
Rot. Bonds2

About 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide

18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide (PubChem CID 121265949) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide.

Molecular Properties

Compound Name18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide
PubChem CID121265949
Molecular FormulaC28H34FNO3
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CCCCCCCCCCCCO3
InChIInChI=1S/C28H34FNO3/c1-30-28(31)26-25-22-12-10-8-6-4-2-3-5-7-9-11-19-32-23(22)17-18-24(25)33-27(26)20-13-15-21(29)16-14-20/h13-18H,2-12,19H2,1H3,(H,30,31)
InChIKeyZGUBWBVWHJDMLH-UHFFFAOYSA-N
XLogP7.43
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.58
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide?
The IUPAC name of 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide (CID 121265949) is 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide.
What is the SMILES notation for 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide?
The canonical SMILES for 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CCCCCCCCCCCCO3.
What is the InChIKey of 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide?
The InChIKey is ZGUBWBVWHJDMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FNO3/c1-30-28(31)26-25-22-12-10-8-6-4-2-3-5-7-9-11-19-32-23(22)17-18-24(25)33-27(26)20-13-15-21(29)16-14-20/h13-18H,2-12,19H2,1H3,(H,30,31).
What are the key properties of 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide?
18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 7.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-fluorophenyl)-N-methyl-2,19-dioxatricyclo[13.7.0.016,20]docosa-1(15),16(20),17,21-tetraene-17-carboxamide is sourced from PubChem (CID 121265949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).