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

C25H27F2N3O3S — CID 155319516

IUPAC2-[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)N1CC(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
InChIKeyOQSOFBNLKFXODC-UHFFFAOYSA-N
MW487.57 g/mol
LogP3.61
Rot. Bonds6

About 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

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 (PubChem CID 155319516) has the molecular formula C25H27F2N3O3S and a molecular weight of 487.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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 CID155319516
Molecular FormulaC25H27F2N3O3S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name2-[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)N1CC(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
InChIKeyOQSOFBNLKFXODC-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccccc2C(=O)N1CC(O)CNc1cc(F)c(N2CC3CCSCCC3C2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is OQSOFBNLKFXODC-UHFFFAOYSA-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.
What are the key properties of 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?
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 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-[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 155319516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).