(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

C26H29FN2O5 — CID 28821947

IUPAC(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F
InChIInChI=1S/C26H29FN2O5/c1-3-28(4-2)12-7-13-29-23(18-8-5-6-9-19(18)27)22(25(31)26(29)32)24(30)17-10-11-20-21(16-17)34-15-14-33-20/h5-6,8-11,16,23,30H,3-4,7,12-15H2,1-2H3/t23-/m0/s1
InChIKeyMLVRAYZIOMQYEN-QHCPKHFHSA-N
MW468.53 g/mol
LogP3.75
Rot. Bonds8

About (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione

(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 28821947) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID28821947
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F
InChIInChI=1S/C26H29FN2O5/c1-3-28(4-2)12-7-13-29-23(18-8-5-6-9-19(18)27)22(25(31)26(29)32)24(30)17-10-11-20-21(16-17)34-15-14-33-20/h5-6,8-11,16,23,30H,3-4,7,12-15H2,1-2H3/t23-/m0/s1
InChIKeyMLVRAYZIOMQYEN-QHCPKHFHSA-N
XLogP3.75
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41084826
1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 2926508
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98380657
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 2946795
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6052608
(4E)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 6268356
(5R)-5-(4-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 28821675
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3631353
(4E)-1-[3-(diethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828260
(5S)-1-[3-(diethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 1310654
(5S)-5-(4-bromophenyl)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
CID 94484343
1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-ethoxyphenyl)pyrrolidine-2,3-dione
CID 4508032

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione (CID 28821947) is (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1F.
What is the InChIKey of (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is MLVRAYZIOMQYEN-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-3-28(4-2)12-7-13-29-23(18-8-5-6-9-19(18)27)22(25(31)26(29)32)24(30)17-10-11-20-21(16-17)34-15-14-33-20/h5-6,8-11,16,23,30H,3-4,7,12-15H2,1-2H3/t23-/m0/s1.
What are the key properties of (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione?
(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 468.53 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28821947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).