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

C30H32FN3O4 — CID 66661695

IUPAC(3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)CC6CC6)CC5)cc4F)CC3)C2)c2ccccc21
InChIInChI=1S/C30H32FN3O4/c31-25-18-21(32-13-15-33(16-14-32)26(35)17-20-5-6-20)7-8-24(25)29(9-10-29)28(37)34-12-11-30(19-34)23-4-2-1-3-22(23)27(36)38-30/h1-4,7-8,18,20H,5-6,9-17,19H2/t30-/m0/s1
InChIKeyHAMIHAZNCBXTQF-PMERELPUSA-N
MW517.60 g/mol
LogP3.60
Rot. Bonds5

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

(3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661695) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661695
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Name(3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)CC6CC6)CC5)cc4F)CC3)C2)c2ccccc21
InChIInChI=1S/C30H32FN3O4/c31-25-18-21(32-13-15-33(16-14-32)26(35)17-20-5-6-20)7-8-24(25)29(9-10-29)28(37)34-12-11-30(19-34)23-4-2-1-3-22(23)27(36)38-30/h1-4,7-8,18,20H,5-6,9-17,19H2/t30-/m0/s1
InChIKeyHAMIHAZNCBXTQF-PMERELPUSA-N
XLogP3.60
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661695) is (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)CC6CC6)CC5)cc4F)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is HAMIHAZNCBXTQF-PMERELPUSA-N. The full InChI is InChI=1S/C30H32FN3O4/c31-25-18-21(32-13-15-33(16-14-32)26(35)17-20-5-6-20)7-8-24(25)29(9-10-29)28(37)34-12-11-30(19-34)23-4-2-1-3-22(23)27(36)38-30/h1-4,7-8,18,20H,5-6,9-17,19H2/t30-/m0/s1.
What are the key properties of (3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-[4-[4-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 517.60 g/mol, XLogP of 3.60, 5 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-(2-cyclopropylacetyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).