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

C25H29F2N3O5S — CID 155319454

IUPAC2-[(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
SMILESO=C1c2ccccc2C(=O)N1C[C@H](O)CNc1cc(F)c(N2CC3CCS(O)(O)CCC3C2)c(F)c1
InChIInChI=1S/C25H29F2N3O5S/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/h1-4,9-10,15-16,18,28,31,34-35H,5-8,11-14H2/t15?,16?,18-/m1/s1
InChIKeyJTENWKFMGBPCIF-LEOMRAHMSA-N
MW521.59 g/mol
LogP3.63
Rot. Bonds6

About 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

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 (PubChem CID 155319454) has the molecular formula C25H29F2N3O5S and a molecular weight of 521.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155319454
Molecular FormulaC25H29F2N3O5S
Molecular Weight521.59 g/mol
Exact Mass521.18
IUPAC Name2-[(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
SMILESO=C1c2ccccc2C(=O)N1C[C@H](O)CNc1cc(F)c(N2CC3CCS(O)(O)CCC3C2)c(F)c1
InChIInChI=1S/C25H29F2N3O5S/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/h1-4,9-10,15-16,18,28,31,34-35H,5-8,11-14H2/t15?,16?,18-/m1/s1
InChIKeyJTENWKFMGBPCIF-LEOMRAHMSA-N
XLogP3.63
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.63
H-Bond Donors ≤ 54
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1cc(F)c(N2CC3CCS(O)(O)CCC3C2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is JTENWKFMGBPCIF-LEOMRAHMSA-N. The full InChI is InChI=1S/C25H29F2N3O5S/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/h1-4,9-10,15-16,18,28,31,34-35H,5-8,11-14H2/t15?,16?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 521.59 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155319454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).