3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one

C23H23F2N3O2 — CID 135487631

IUPAC3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one
SMILESO=C1Cc2cc3c(C(F)(F)CC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIInChI=1S/C23H23F2N3O2/c24-23(25,13-15-6-8-28(9-7-15)14-16-4-2-1-3-5-16)22-18-10-17-11-21(29)26-19(17)12-20(18)30-27-22/h1-5,10,12,15H,6-9,11,13-14H2,(H,26,29)
InChIKeyOYCNJQDXZCBWPJ-UHFFFAOYSA-N
MW411.45 g/mol
LogP4.72
Rot. Bonds5

About 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one

3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one (PubChem CID 135487631) has the molecular formula C23H23F2N3O2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one
PubChem CID135487631
Molecular FormulaC23H23F2N3O2
Molecular Weight411.45 g/mol
Exact Mass411.18
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one
SMILESO=C1Cc2cc3c(C(F)(F)CC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIInChI=1S/C23H23F2N3O2/c24-23(25,13-15-6-8-28(9-7-15)14-16-4-2-1-3-5-16)22-18-10-17-11-21(29)26-19(17)12-20(18)30-27-22/h1-5,10,12,15H,6-9,11,13-14H2,(H,26,29)
InChIKeyOYCNJQDXZCBWPJ-UHFFFAOYSA-N
XLogP4.72
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one (CID 135487631) is 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one is O=C1Cc2cc3c(C(F)(F)CC4CCN(Cc5ccccc5)CC4)noc3cc2N1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one?
The InChIKey is OYCNJQDXZCBWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2/c24-23(25,13-15-6-8-28(9-7-15)14-16-4-2-1-3-5-16)22-18-10-17-11-21(29)26-19(17)12-20(18)30-27-22/h1-5,10,12,15H,6-9,11,13-14H2,(H,26,29).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one?
3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one has a molecular weight of 411.45 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)-1,1-difluoroethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one is sourced from PubChem (CID 135487631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).