N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C27H24FNO4 — CID 86897730

IUPACN-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C27H24FNO4/c28-22-9-7-21(8-10-22)27(12-14-32-15-13-27)29-25(30)19-6-11-23-20(16-19)17-24(33-26(23)31)18-4-2-1-3-5-18/h1-11,16,24H,12-15,17H2,(H,29,30)
InChIKeyOPUMFOABOIXHHV-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.72
Rot. Bonds4

About N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 86897730) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID86897730
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC NameN-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccc2c(c1)CC(c1ccccc1)OC2=O
InChIInChI=1S/C27H24FNO4/c28-22-9-7-21(8-10-22)27(12-14-32-15-13-27)29-25(30)19-6-11-23-20(16-19)17-24(33-26(23)31)18-4-2-1-3-5-18/h1-11,16,24H,12-15,17H2,(H,29,30)
InChIKeyOPUMFOABOIXHHV-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 86897730) is N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccc2c(c1)CC(c1ccccc1)OC2=O.
What is the InChIKey of N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is OPUMFOABOIXHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c28-22-9-7-21(8-10-22)27(12-14-32-15-13-27)29-25(30)19-6-11-23-20(16-19)17-24(33-26(23)31)18-4-2-1-3-5-18/h1-11,16,24H,12-15,17H2,(H,29,30).
What are the key properties of N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)oxan-4-yl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 86897730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).