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

C29H30FN3O4 — CID 66661826

IUPAC1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)C6CC6)CC5)cc4F)CC3)C2)c2ccccc21
InChIInChI=1S/C29H30FN3O4/c30-24-17-20(31-13-15-32(16-14-31)25(34)19-5-6-19)7-8-23(24)28(9-10-28)27(36)33-12-11-29(18-33)22-4-2-1-3-21(22)26(35)37-29/h1-4,7-8,17,19H,5-6,9-16,18H2
InChIKeyNEALUYPKCXHKTE-UHFFFAOYSA-N
MW503.57 g/mol
LogP3.21
Rot. Bonds4

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

1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661826) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661826
Molecular FormulaC29H30FN3O4
Molecular Weight503.57 g/mol
Exact Mass503.22
IUPAC Name1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)C6CC6)CC5)cc4F)CC3)C2)c2ccccc21
InChIInChI=1S/C29H30FN3O4/c30-24-17-20(31-13-15-32(16-14-31)25(34)19-5-6-19)7-8-23(24)28(9-10-28)27(36)33-12-11-29(18-33)22-4-2-1-3-21(22)26(35)37-29/h1-4,7-8,17,19H,5-6,9-16,18H2
InChIKeyNEALUYPKCXHKTE-UHFFFAOYSA-N
XLogP3.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661826) is 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(c4ccc(N5CCN(C(=O)C6CC6)CC5)cc4F)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is NEALUYPKCXHKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-24-17-20(31-13-15-32(16-14-31)25(34)19-5-6-19)7-8-23(24)28(9-10-28)27(36)33-12-11-29(18-33)22-4-2-1-3-21(22)26(35)37-29/h1-4,7-8,17,19H,5-6,9-16,18H2.
What are the key properties of 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 503.57 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 1'-[1-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-fluorophenyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).