2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione

C25H27F2N3O5S — CID 155319451

IUPAC2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)CNc1cc(F)c(N2CC3CCS(=O)(=O)CCC3C2)c(F)c1
InChIInChI=1S/C25H27F2N3O5S/c26-21-9-17(28-11-18(31)14-30-24(32)19-3-1-2-4-20(19)25(30)33)10-22(27)23(21)29-12-15-5-7-36(34,35)8-6-16(15)13-29/h1-4,9-10,15-16,18,28,31H,5-8,11-14H2
InChIKeyXIPUUUPAFIVVRZ-UHFFFAOYSA-N
MW519.57 g/mol
LogP2.29
Rot. Bonds6

About 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione

2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione (PubChem CID 155319451) has the molecular formula C25H27F2N3O5S and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
PubChem CID155319451
Molecular FormulaC25H27F2N3O5S
Molecular Weight519.57 g/mol
Exact Mass519.16
IUPAC Name2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(O)CNc1cc(F)c(N2CC3CCS(=O)(=O)CCC3C2)c(F)c1
InChIInChI=1S/C25H27F2N3O5S/c26-21-9-17(28-11-18(31)14-30-24(32)19-3-1-2-4-20(19)25(30)33)10-22(27)23(21)29-12-15-5-7-36(34,35)8-6-16(15)13-29/h1-4,9-10,15-16,18,28,31H,5-8,11-14H2
InChIKeyXIPUUUPAFIVVRZ-UHFFFAOYSA-N
XLogP2.29
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione (CID 155319451) is 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(O)CNc1cc(F)c(N2CC3CCS(=O)(=O)CCC3C2)c(F)c1.
What is the InChIKey of 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
The InChIKey is XIPUUUPAFIVVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O5S/c26-21-9-17(28-11-18(31)14-30-24(32)19-3-1-2-4-20(19)25(30)33)10-22(27)23(21)29-12-15-5-7-36(34,35)8-6-16(15)13-29/h1-4,9-10,15-16,18,28,31H,5-8,11-14H2.
What are the key properties of 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione?
2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione has a molecular weight of 519.57 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione is sourced from PubChem (CID 155319451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).