(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C30H29FN4O3 — CID 66991531

IUPAC(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(c6ccccc6F)CC5)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C30H29FN4O3/c31-24-7-3-4-8-25(24)33-15-17-34(18-16-33)26-10-9-21(19-32-26)29(11-12-29)28(37)35-14-13-30(20-35)23-6-2-1-5-22(23)27(36)38-30/h1-10,19H,11-18,20H2/t30-/m0/s1
InChIKeyWYOKPGPMFNFEEF-PMERELPUSA-N
MW512.59 g/mol
LogP3.88
Rot. Bonds4

About (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66991531) has the molecular formula C30H29FN4O3 and a molecular weight of 512.59 g/mol. Its IUPAC name is (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66991531
Molecular FormulaC30H29FN4O3
Molecular Weight512.59 g/mol
Exact Mass512.22
IUPAC Name(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(c6ccccc6F)CC5)nc4)CC3)C2)c2ccccc21
InChIInChI=1S/C30H29FN4O3/c31-24-7-3-4-8-25(24)33-15-17-34(18-16-33)26-10-9-21(19-32-26)29(11-12-29)28(37)35-14-13-30(20-35)23-6-2-1-5-22(23)27(36)38-30/h1-10,19H,11-18,20H2/t30-/m0/s1
InChIKeyWYOKPGPMFNFEEF-PMERELPUSA-N
XLogP3.88
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66662042
(3R)-1'-[1-[6-(2,5-dihydropyrrol-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661687
ethyl 4-[5-[1-[(1R)-3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl]cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66661914
propan-2-yl 4-[5-[1-(3-oxospiro[2-benzofuran-1,3'-pyrrolidine]-1'-carbonyl)cyclopropyl]-2-pyridinyl]piperazine-1-carboxylate
CID 66662248
(1R)-1'-[1-[6-(4-phenylpiperazin-1-yl)-3-pyridinyl]cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66662382
(3R)-1'-(1-pyridin-3-ylcyclopropanecarbonyl)spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662503
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
1'-[1-(4-chlorophenyl)cyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662217
1'-[1-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662239
1'-[1-(4-pyridin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662397
1'-[1-(4-morpholin-4-ylphenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662748
1'-[1-[6-(4-methylsulfonylphenyl)-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66662606

Frequently Asked Questions

What is the IUPAC name of (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66991531) is (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1O[C@]2(CCN(C(=O)C3(c4ccc(N5CCN(c6ccccc6F)CC5)nc4)CC3)C2)c2ccccc21.
What is the InChIKey of (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is WYOKPGPMFNFEEF-PMERELPUSA-N. The full InChI is InChI=1S/C30H29FN4O3/c31-24-7-3-4-8-25(24)33-15-17-34(18-16-33)26-10-9-21(19-32-26)29(11-12-29)28(37)35-14-13-30(20-35)23-6-2-1-5-22(23)27(36)38-30/h1-10,19H,11-18,20H2/t30-/m0/s1.
What are the key properties of (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
(3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 512.59 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1'-[1-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66991531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).