3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione

C24H33FN2O3 — CID 134553801

IUPAC3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
SMILESC[C@@H](NCCCC/C=C\CC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H33FN2O3/c1-17(20-10-12-21(25)22(15-20)30-16-18-8-9-18)26-14-6-4-2-3-5-7-19-11-13-23(28)27-24(19)29/h3,5,10,12,15,17-19,26H,2,4,6-9,11,13-14,16H2,1H3,(H,27,28,29)/b5-3-/t17-,19?/m1/s1
InChIKeyTVTOXSUMFPEKTF-WCBSCDNCSA-N
MW416.54 g/mol
LogP4.43
Rot. Bonds12

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

3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione (PubChem CID 134553801) has the molecular formula C24H33FN2O3 and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
PubChem CID134553801
Molecular FormulaC24H33FN2O3
Molecular Weight416.54 g/mol
Exact Mass416.25
IUPAC Name3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione
SMILESC[C@@H](NCCCC/C=C\CC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1
InChIInChI=1S/C24H33FN2O3/c1-17(20-10-12-21(25)22(15-20)30-16-18-8-9-18)26-14-6-4-2-3-5-7-19-11-13-23(28)27-24(19)29/h3,5,10,12,15,17-19,26H,2,4,6-9,11,13-14,16H2,1H3,(H,27,28,29)/b5-3-/t17-,19?/m1/s1
InChIKeyTVTOXSUMFPEKTF-WCBSCDNCSA-N
XLogP4.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.43
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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Related Compounds

3-[(E)-7-[[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]amino]hept-2-enyl]piperidine-2,6-dione
CID 134553665
3-[(Z)-5-[(2R)-2-[3-(cyclopropylmethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 152958004
3-[3-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylpropoxymethyl]piperidine-2,6-dione
CID 145227582
3-[6-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethylamino]sulfanylhexyl]piperidine-2,6-dione
CID 145227308
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]cyclopropyl]-5-(2,6-dioxopiperidin-3-yl)pent-3-ene-1-sulfonamide
CID 140886486
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(2,6-dioxopiperidin-3-yl)amino]pentane-1-sulfonamide
CID 135378834
1-[6-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyridazin-3-yl]imidazolidine-2,4-dione
CID 134553849
3-[(E)-5-[(2R)-2-[3-(2,2-difluoroethoxy)-4-fluorophenyl]propyl]sulfonylpent-2-enyl]piperidine-2,6-dione
CID 147397736
1-[[5-[3-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]propyl]pyrimidin-2-yl]methyl]imidazolidine-2,4-dione
CID 134553848
3-[(E)-5-[1-[3-(cyclopropylmethoxy)phenyl]ethylamino]sulfanylpent-2-enyl]piperidine-2,6-dione
CID 144663961
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-[(2,5-dioxopyrrolidin-3-yl)methoxy]propane-1-sulfonamide
CID 146426259
1-[2-[4-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]butyl]pyrimidin-4-yl]-4-sulfanylideneimidazolidin-2-one
CID 134553564

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione?
The IUPAC name of 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione (CID 134553801) is 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione is C[C@@H](NCCCC/C=C\CC1CCC(=O)NC1=O)c1ccc(F)c(OCC2CC2)c1.
What is the InChIKey of 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione?
The InChIKey is TVTOXSUMFPEKTF-WCBSCDNCSA-N. The full InChI is InChI=1S/C24H33FN2O3/c1-17(20-10-12-21(25)22(15-20)30-16-18-8-9-18)26-14-6-4-2-3-5-7-19-11-13-23(28)27-24(19)29/h3,5,10,12,15,17-19,26H,2,4,6-9,11,13-14,16H2,1H3,(H,27,28,29)/b5-3-/t17-,19?/m1/s1.
What are the key properties of 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione?
3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione has a molecular weight of 416.54 g/mol, XLogP of 4.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-7-[[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]amino]hept-2-enyl]piperidine-2,6-dione is sourced from PubChem (CID 134553801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).