[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone

C29H35FN2O4 — CID 68878379

IUPAC[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3c(-c4ccc(F)cc4)c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)oc3c2)CC1
InChIInChI=1S/C29H35FN2O4/c1-18(2)31-13-11-23(12-14-31)35-24-9-10-25-26(15-24)36-28(27(25)21-5-7-22(30)8-6-21)29(33)32-16-19(3)34-20(4)17-32/h5-10,15,18-20,23H,11-14,16-17H2,1-4H3/t19-,20+
InChIKeyJWZGEWZBZKLIBC-BGYRXZFFSA-N
MW494.61 g/mol
LogP5.74
Rot. Bonds5

About [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone (PubChem CID 68878379) has the molecular formula C29H35FN2O4 and a molecular weight of 494.61 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone
PubChem CID68878379
Molecular FormulaC29H35FN2O4
Molecular Weight494.61 g/mol
Exact Mass494.26
IUPAC Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3c(-c4ccc(F)cc4)c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)oc3c2)CC1
InChIInChI=1S/C29H35FN2O4/c1-18(2)31-13-11-23(12-14-31)35-24-9-10-25-26(15-24)36-28(27(25)21-5-7-22(30)8-6-21)29(33)32-16-19(3)34-20(4)17-32/h5-10,15,18-20,23H,11-14,16-17H2,1-4H3/t19-,20+
InChIKeyJWZGEWZBZKLIBC-BGYRXZFFSA-N
XLogP5.74
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone (CID 68878379) is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone is CC(C)N1CCC(Oc2ccc3c(-c4ccc(F)cc4)c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)oc3c2)CC1.
What is the InChIKey of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone?
The InChIKey is JWZGEWZBZKLIBC-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H35FN2O4/c1-18(2)31-13-11-23(12-14-31)35-24-9-10-25-26(15-24)36-28(27(25)21-5-7-22(30)8-6-21)29(33)32-16-19(3)34-20(4)17-32/h5-10,15,18-20,23H,11-14,16-17H2,1-4H3/t19-,20+.
What are the key properties of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone?
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone has a molecular weight of 494.61 g/mol, XLogP of 5.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[3-(4-fluorophenyl)-6-(1-propan-2-ylpiperidin-4-yl)oxy-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 68878379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).