17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide

C27H32FNO3 — CID 121265954

IUPAC17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CCCCCCCCCCCO3
InChIInChI=1S/C27H32FNO3/c1-29-27(30)25-24-21-11-9-7-5-3-2-4-6-8-10-18-31-22(21)16-17-23(24)32-26(25)19-12-14-20(28)15-13-19/h12-17H,2-11,18H2,1H3,(H,29,30)
InChIKeyGOHPEILKDBCXFD-UHFFFAOYSA-N
MW437.56 g/mol
LogP7.04
Rot. Bonds2

About 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide

17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide (PubChem CID 121265954) has the molecular formula C27H32FNO3 and a molecular weight of 437.56 g/mol. Its IUPAC name is 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide.

Molecular Properties

Compound Name17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide
PubChem CID121265954
Molecular FormulaC27H32FNO3
Molecular Weight437.56 g/mol
Exact Mass437.24
IUPAC Name17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CCCCCCCCCCCO3
InChIInChI=1S/C27H32FNO3/c1-29-27(30)25-24-21-11-9-7-5-3-2-4-6-8-10-18-31-22(21)16-17-23(24)32-26(25)19-12-14-20(28)15-13-19/h12-17H,2-11,18H2,1H3,(H,29,30)
InChIKeyGOHPEILKDBCXFD-UHFFFAOYSA-N
XLogP7.04
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide?
The IUPAC name of 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide (CID 121265954) is 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide.
What is the SMILES notation for 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide?
The canonical SMILES for 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc3c(c12)CCCCCCCCCCCO3.
What is the InChIKey of 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide?
The InChIKey is GOHPEILKDBCXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO3/c1-29-27(30)25-24-21-11-9-7-5-3-2-4-6-8-10-18-31-22(21)16-17-23(24)32-26(25)19-12-14-20(28)15-13-19/h12-17H,2-11,18H2,1H3,(H,29,30).
What are the key properties of 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide?
17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 7.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-fluorophenyl)-N-methyl-2,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-16-carboxamide is sourced from PubChem (CID 121265954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).