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

C26H25F2N3O4S — CID 155327376

IUPAC2-[[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
SMILESO=C1c2ccccc2C(=O)N1CC1CN(c2cc(F)c(N3CC4CCSCCC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25F2N3O4S/c27-21-9-17(10-22(28)23(21)29-11-15-5-7-36-8-6-16(15)12-29)30-13-18(35-26(30)34)14-31-24(32)19-3-1-2-4-20(19)25(31)33/h1-4,9-10,15-16,18H,5-8,11-14H2
InChIKeyVSNSZLNJMRSQKN-UHFFFAOYSA-N
MW513.57 g/mol
LogP4.17
Rot. Bonds4

About 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

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 (PubChem CID 155327376) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione
PubChem CID155327376
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name2-[[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
SMILESO=C1c2ccccc2C(=O)N1CC1CN(c2cc(F)c(N3CC4CCSCCC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25F2N3O4S/c27-21-9-17(10-22(28)23(21)29-11-15-5-7-36-8-6-16(15)12-29)30-13-18(35-26(30)34)14-31-24(32)19-3-1-2-4-20(19)25(31)33/h1-4,9-10,15-16,18H,5-8,11-14H2
InChIKeyVSNSZLNJMRSQKN-UHFFFAOYSA-N
XLogP4.17
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
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-[[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 with MolForge

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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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione (CID 155327376) is 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.
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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CN(c2cc(F)c(N3CC4CCSCCC4C3)c(F)c2)C(=O)O1.
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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
The InChIKey is VSNSZLNJMRSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c27-21-9-17(10-22(28)23(21)29-11-15-5-7-36-8-6-16(15)12-29)30-13-18(35-26(30)34)14-31-24(32)19-3-1-2-4-20(19)25(31)33/h1-4,9-10,15-16,18H,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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione?
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 has a molecular weight of 513.57 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 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-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 155327376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).