1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C29H32FN3O4 — CID 66662186

IUPAC1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C29H32FN3O4/c1-19(2)25(34)32-15-13-31(14-16-32)20-7-8-23(24(30)17-20)28(9-10-28)27(36)33-12-11-29(18-33)22-6-4-3-5-21(22)26(35)37-29/h3-8,17,19H,9-16,18H2,1-2H3
InChIKeyXYSUYPJQDMWSBO-UHFFFAOYSA-N
MW505.59 g/mol
LogP3.46
Rot. Bonds4

About 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662186) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662186
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC Name1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C29H32FN3O4/c1-19(2)25(34)32-15-13-31(14-16-32)20-7-8-23(24(30)17-20)28(9-10-28)27(36)33-12-11-29(18-33)22-6-4-3-5-21(22)26(35)37-29/h3-8,17,19H,9-16,18H2,1-2H3
InChIKeyXYSUYPJQDMWSBO-UHFFFAOYSA-N
XLogP3.46
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662186) is 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(C)C(=O)N1CCN(c2ccc(C3(C(=O)N4CCC5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1.
What is the InChIKey of 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is XYSUYPJQDMWSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-19(2)25(34)32-15-13-31(14-16-32)20-7-8-23(24(30)17-20)28(9-10-28)27(36)33-12-11-29(18-33)22-6-4-3-5-21(22)26(35)37-29/h3-8,17,19H,9-16,18H2,1-2H3.
What are the key properties of 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 505.59 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[2-fluoro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).