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

C28H30FN3O4 — CID 66662041

IUPAC(3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCCC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C28H30FN3O4/c1-2-24(33)31-15-13-30(14-16-31)19-7-8-22(23(29)17-19)27(9-10-27)26(35)32-12-11-28(18-32)21-6-4-3-5-20(21)25(34)36-28/h3-8,17H,2,9-16,18H2,1H3/t28-/m0/s1
InChIKeyPSRLMYUTEXXCAB-NDEPHWFRSA-N
MW491.56 g/mol
LogP3.21
Rot. Bonds4

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

(3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66662041) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66662041
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name(3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCCC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C28H30FN3O4/c1-2-24(33)31-15-13-30(14-16-31)19-7-8-22(23(29)17-19)27(9-10-27)26(35)32-12-11-28(18-32)21-6-4-3-5-20(21)25(34)36-28/h3-8,17H,2,9-16,18H2,1H3/t28-/m0/s1
InChIKeyPSRLMYUTEXXCAB-NDEPHWFRSA-N
XLogP3.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66662041) is (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CCC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1.
What is the InChIKey of (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is PSRLMYUTEXXCAB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-2-24(33)31-15-13-30(14-16-31)19-7-8-22(23(29)17-19)27(9-10-27)26(35)32-12-11-28(18-32)21-6-4-3-5-20(21)25(34)36-28/h3-8,17H,2,9-16,18H2,1H3/t28-/m0/s1.
What are the key properties of (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 491.56 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-[2-fluoro-4-(4-propanoylpiperazin-1-yl)phenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66662041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).