2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one

C25H16F2N4O3S — CID 2413411

IUPAC2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H16F2N4O3S/c26-19-11-10-16(12-20(19)27)21(32)14-35-25-29-28-23(34-25)22-17-8-4-5-9-18(17)24(33)31(30-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyNARUPFSZHMNXPX-UHFFFAOYSA-N
MW490.49 g/mol
LogP4.75
Rot. Bonds7

About 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one

2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one (PubChem CID 2413411) has the molecular formula C25H16F2N4O3S and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
PubChem CID2413411
Molecular FormulaC25H16F2N4O3S
Molecular Weight490.49 g/mol
Exact Mass490.09
IUPAC Name2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one
SMILESO=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(F)c(F)c1
InChIInChI=1S/C25H16F2N4O3S/c26-19-11-10-16(12-20(19)27)21(32)14-35-25-29-28-23(34-25)22-17-8-4-5-9-18(17)24(33)31(30-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2
InChIKeyNARUPFSZHMNXPX-UHFFFAOYSA-N
XLogP4.75
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The IUPAC name of 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one (CID 2413411) is 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one.
What is the SMILES notation for 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The canonical SMILES for 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one is O=C(CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
The InChIKey is NARUPFSZHMNXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N4O3S/c26-19-11-10-16(12-20(19)27)21(32)14-35-25-29-28-23(34-25)22-17-8-4-5-9-18(17)24(33)31(30-22)13-15-6-2-1-3-7-15/h1-12H,13-14H2.
What are the key properties of 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one?
2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one has a molecular weight of 490.49 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[5-[2-(3,4-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phthalazin-1-one is sourced from PubChem (CID 2413411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).