(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C27H28FN3O4 — CID 66661989

IUPAC(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C27H28FN3O4/c1-18(32)29-12-14-30(15-13-29)19-6-7-22(23(28)16-19)26(8-9-26)25(34)31-11-10-27(17-31)21-5-3-2-4-20(21)24(33)35-27/h2-7,16H,8-15,17H2,1H3/t27-/m0/s1
InChIKeyIETXWJFYBQIXLZ-MHZLTWQESA-N
MW477.54 g/mol
LogP2.82
Rot. Bonds3

About (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661989) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661989
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESCC(=O)N1CCN(c2ccc(C3(C(=O)N4CC[C@@]5(C4)OC(=O)c4ccccc45)CC3)c(F)c2)CC1
InChIInChI=1S/C27H28FN3O4/c1-18(32)29-12-14-30(15-13-29)19-6-7-22(23(28)16-19)26(8-9-26)25(34)31-11-10-27(17-31)21-5-3-2-4-20(21)24(33)35-27/h2-7,16H,8-15,17H2,1H3/t27-/m0/s1
InChIKeyIETXWJFYBQIXLZ-MHZLTWQESA-N
XLogP2.82
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661989) is (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is CC(=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-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is IETXWJFYBQIXLZ-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-18(32)29-12-14-30(15-13-29)19-6-7-22(23(28)16-19)26(8-9-26)25(34)31-11-10-27(17-31)21-5-3-2-4-20(21)24(33)35-27/h2-7,16H,8-15,17H2,1H3/t27-/m0/s1.
What are the key properties of (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 477.54 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).