(3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

C29H30FN3O4 — CID 169201474

About (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione

(3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (PubChem CID 169201474) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• PubChem CID: 169201474
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4C[C@H]4c4ccc(F)cc4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C29H30FN3O4/c30-19-3-1-17(2-4-19)21-13-18(21)14-32-11-9-29(10-12-32)16-37-26-22-15-33(24-7-8-25(34)31-27(24)35)28(36)20(22)5-6-23(26)29/h1-6,18,21,24H,7-16H2,(H,31,34,35)/t18-,21-,24-/m0/s1
• InChIKey: QATDFGGEPURLHB-XZOYJPPVSA-N
• XLogP: 3.12
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (CID 169201474) is (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3c(ccc4c3OCC43CCN(C[C@@H]4C[C@H]4c4ccc(F)cc4)CC3)C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

The InChIKey is QATDFGGEPURLHB-XZOYJPPVSA-N. The full InChI is InChI=1S/C29H30FN3O4/c30-19-3-1-17(2-4-19)21-13-18(21)14-32-11-9-29(10-12-32)16-37-26-22-15-33(24-7-8-25(34)31-27(24)35)28(36)20(22)5-6-23(26)29/h1-6,18,21,24H,7-16H2,(H,31,34,35)/t18-,21-,24-/m0/s1.

What are the key properties of (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione?

(3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione has a molecular weight of 503.57 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1'-[[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 169201474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).