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

C25H27F2N3O3S — CID 155319515

IUPAC2-[(2R)-3-[4-(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)N1C[C@H](O)CNc1cc(F)c(N2CC3CCSCCC3C2)c(F)c1
InChIInChI=1S/C25H27F2N3O3S/c26-21-9-17(10-22(27)23(21)29-12-15-5-7-34-8-6-16(15)13-29)28-11-18(31)14-30-24(32)19-3-1-2-4-20(19)25(30)33/h1-4,9-10,15-16,18,28,31H,5-8,11-14H2/t15?,16?,18-/m1/s1
InChIKeyOQSOFBNLKFXODC-LEOMRAHMSA-N
MW487.57 g/mol
LogP3.61
Rot. Bonds6

About 2-[(2R)-3-[4-(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-[(2R)-3-[4-(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 155319515) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 2-[(2R)-3-[4-(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-[(2R)-3-[4-(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 CID155319515
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name2-[(2R)-3-[4-(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)N1C[C@H](O)CNc1cc(F)c(N2CC3CCSCCC3C2)c(F)c1
InChIInChI=1S/C25H27F2N3O3S/c26-21-9-17(10-22(27)23(21)29-12-15-5-7-34-8-6-16(15)13-29)28-11-18(31)14-30-24(32)19-3-1-2-4-20(19)25(30)33/h1-4,9-10,15-16,18,28,31H,5-8,11-14H2/t15?,16?,18-/m1/s1
InChIKeyOQSOFBNLKFXODC-LEOMRAHMSA-N
XLogP3.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2R)-3-[4-(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

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Related Compounds

2-[(2R)-3-[4-(azepan-1-yl)-3-fluoroanilino]-2-hydroxypropyl]isoindole-1,3-dione
CID 117673562
(R)-2-(3-((3,4-difluorophenyl)amino)-2-hydroxyl propyl)isoindoline-1,3-dione
CID 118063023
2-[3-(3,4-Difluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 118063026
3-[1-[4-[[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea
CID 155319428
3-[1-[4-[[3-(1,3-Dioxoisoindol-2-yl)-2-hydroxypropyl]amino]-2,6-difluorophenyl]pyrrolidin-3-yl]-1,1-dimethylurea
CID 155319429
2-[(2R)-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 155319450
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
2-[(2R)-3-[4-(6,6-dihydroxy-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 155319454
2-[3-[4-(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 155319516
2-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 155327375
2-[[3-[4-(1,3,3a,4,5,7,8,8a-Octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 155327376
2-[[(5R)-3-[4-(1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3,5-difluorophenyl]-2-hydroxy-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
CID 155327407

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[4-(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-[(2R)-3-[4-(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 155319515) is 2-[(2R)-3-[4-(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-[(2R)-3-[4-(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-[(2R)-3-[4-(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)N1C[C@H](O)CNc1cc(F)c(N2CC3CCSCCC3C2)c(F)c1.
What is the InChIKey of 2-[(2R)-3-[4-(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 OQSOFBNLKFXODC-LEOMRAHMSA-N. The full InChI is InChI=1S/C25H27F2N3O3S/c26-21-9-17(10-22(27)23(21)29-12-15-5-7-34-8-6-16(15)13-29)28-11-18(31)14-30-24(32)19-3-1-2-4-20(19)25(30)33/h1-4,9-10,15-16,18,28,31H,5-8,11-14H2/t15?,16?,18-/m1/s1.
What are the key properties of 2-[(2R)-3-[4-(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-[(2R)-3-[4-(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 487.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[4-(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 155319515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).