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

C26H25F2N3O6S — CID 155327375

IUPAC2-[[(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
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CN(c2cc(F)c(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25F2N3O6S/c27-21-9-17(10-22(28)23(21)29-11-15-5-7-38(35,36)8-6-16(15)12-29)30-13-18(37-26(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/t15?,16?,18-/m1/s1
InChIKeyRWPZYXADHMRFOJ-LEOMRAHMSA-N
MW545.56 g/mol
LogP2.85
Rot. Bonds4

About 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

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 (PubChem CID 155327375) has the molecular formula C26H25F2N3O6S and a molecular weight of 545.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID155327375
Molecular FormulaC26H25F2N3O6S
Molecular Weight545.56 g/mol
Exact Mass545.14
IUPAC Name2-[[(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
SMILESO=C1c2ccccc2C(=O)N1C[C@H]1CN(c2cc(F)c(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C26H25F2N3O6S/c27-21-9-17(10-22(28)23(21)29-11-15-5-7-38(35,36)8-6-16(15)12-29)30-13-18(37-26(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/t15?,16?,18-/m1/s1
InChIKeyRWPZYXADHMRFOJ-LEOMRAHMSA-N
XLogP2.85
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2cc(F)c(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1.
What is the InChIKey of 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?
The InChIKey is RWPZYXADHMRFOJ-LEOMRAHMSA-N. The full InChI is InChI=1S/C26H25F2N3O6S/c27-21-9-17(10-22(28)23(21)29-11-15-5-7-38(35,36)8-6-16(15)12-29)30-13-18(37-26(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/t15?,16?,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.56 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155327375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).