3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione

C25H33FN2O3 — CID 134553665

IUPAC3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione
SMILESO=C1CCC(C/C=C/CCCCNC2(c3ccc(F)c(OCC4CC4)c3)CC2)C(=O)N1
InChIInChI=1S/C25H33FN2O3/c26-21-11-10-20(16-22(21)31-17-18-7-8-18)25(13-14-25)27-15-5-3-1-2-4-6-19-9-12-23(29)28-24(19)30/h2,4,10-11,16,18-19,27H,1,3,5-9,12-15,17H2,(H,28,29,30)/b4-2+
InChIKeyWUNVHTGMJKQHHU-DUXPYHPUSA-N
MW428.55 g/mol
LogP4.36
Rot. Bonds12

About 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione

3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione (PubChem CID 134553665) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione
PubChem CID134553665
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione
SMILESO=C1CCC(C/C=C/CCCCNC2(c3ccc(F)c(OCC4CC4)c3)CC2)C(=O)N1
InChIInChI=1S/C25H33FN2O3/c26-21-11-10-20(16-22(21)31-17-18-7-8-18)25(13-14-25)27-15-5-3-1-2-4-6-19-9-12-23(29)28-24(19)30/h2,4,10-11,16,18-19,27H,1,3,5-9,12-15,17H2,(H,28,29,30)/b4-2+
InChIKeyWUNVHTGMJKQHHU-DUXPYHPUSA-N
XLogP4.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione (CID 134553665) is 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione is O=C1CCC(C/C=C/CCCCNC2(c3ccc(F)c(OCC4CC4)c3)CC2)C(=O)N1.
What is the InChIKey of 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione?
The InChIKey is WUNVHTGMJKQHHU-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H33FN2O3/c26-21-11-10-20(16-22(21)31-17-18-7-8-18)25(13-14-25)27-15-5-3-1-2-4-6-19-9-12-23(29)28-24(19)30/h2,4,10-11,16,18-19,27H,1,3,5-9,12-15,17H2,(H,28,29,30)/b4-2+.
What are the key properties of 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione?
3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione has a molecular weight of 428.55 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 134553665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).