1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C54H43FN4O6S — CID 68861365

IUPAC1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(-c5ccccc5F)nc4)CC3)C2)c2ccccc21.O=C1OC2(CCN(C(=O)C3(c4ccc(-c5csc6ccccc56)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C28H22N2O3S.C26H21FN2O3/c31-25-20-6-1-3-7-22(20)28(33-25)13-14-30(17-28)26(32)27(11-12-27)18-9-10-23(29-15-18)21-16-34-24-8-4-2-5-19(21)24;27-21-8-4-2-6-19(21)22-10-9-17(15-28-22)25(11-12-25)24(31)29-14-13-26(16-29)20-7-3-1-5-18(20)23(30)32-26/h1-10,15-16H,11-14,17H2;1-10,15H,11-14,16H2
InChIKeySUIJPHCRMGDJMI-UHFFFAOYSA-N
MW895.03 g/mol
LogP9.51
Rot. Bonds6

About 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 68861365) has the molecular formula C54H43FN4O6S and a molecular weight of 895.03 g/mol. Its IUPAC name is 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID68861365
Molecular FormulaC54H43FN4O6S
Molecular Weight895.03 g/mol
Exact Mass894.29
IUPAC Name1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(-c5ccccc5F)nc4)CC3)C2)c2ccccc21.O=C1OC2(CCN(C(=O)C3(c4ccc(-c5csc6ccccc56)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C28H22N2O3S.C26H21FN2O3/c31-25-20-6-1-3-7-22(20)28(33-25)13-14-30(17-28)26(32)27(11-12-27)18-9-10-23(29-15-18)21-16-34-24-8-4-2-5-19(21)24;27-21-8-4-2-6-19(21)22-10-9-17(15-28-22)25(11-12-25)24(31)29-14-13-26(16-29)20-7-3-1-5-18(20)23(30)32-26/h1-10,15-16H,11-14,17H2;1-10,15H,11-14,16H2
InChIKeySUIJPHCRMGDJMI-UHFFFAOYSA-N
XLogP9.51
TPSA119.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.03
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 68861365) is 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(c4ccc(-c5ccccc5F)nc4)CC3)C2)c2ccccc21.O=C1OC2(CCN(C(=O)C3(c4ccc(-c5csc6ccccc56)nc4)CC3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is SUIJPHCRMGDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S.C26H21FN2O3/c31-25-20-6-1-3-7-22(20)28(33-25)13-14-30(17-28)26(32)27(11-12-27)18-9-10-23(29-15-18)21-16-34-24-8-4-2-5-19(21)24;27-21-8-4-2-6-19(21)22-10-9-17(15-28-22)25(11-12-25)24(31)29-14-13-26(16-29)20-7-3-1-5-18(20)23(30)32-26/h1-10,15-16H,11-14,17H2;1-10,15H,11-14,16H2.
What are the key properties of 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 895.03 g/mol, XLogP of 9.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-[6-(1-benzothiophen-3-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one;1'-[1-[6-(2-fluorophenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 68861365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).