N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide

C22H28FN3O5S — CID 155319489

IUPACN-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1)C1CC1
InChIInChI=1S/C22H28FN3O5S/c23-19-9-17(26-13-18(31-22(26)28)10-24-21(27)14-1-2-14)3-4-20(19)25-11-15-5-7-32(29,30)8-6-16(15)12-25/h3-4,9,14-16,18H,1-2,5-8,10-13H2,(H,24,27)/t15?,16?,18-/m0/s1
InChIKeyVIZXLRZKUZMXCJ-HTWSVDAQSA-N
MW465.55 g/mol
LogP1.94
Rot. Bonds5

About N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide

N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide (PubChem CID 155319489) has the molecular formula C22H28FN3O5S and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
PubChem CID155319489
Molecular FormulaC22H28FN3O5S
Molecular Weight465.55 g/mol
Exact Mass465.17
IUPAC NameN-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NC[C@H]1CN(c2ccc(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1)C1CC1
InChIInChI=1S/C22H28FN3O5S/c23-19-9-17(26-13-18(31-22(26)28)10-24-21(27)14-1-2-14)3-4-20(19)25-11-15-5-7-32(29,30)8-6-16(15)12-25/h3-4,9,14-16,18H,1-2,5-8,10-13H2,(H,24,27)/t15?,16?,18-/m0/s1
InChIKeyVIZXLRZKUZMXCJ-HTWSVDAQSA-N
XLogP1.94
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[[(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]cyclopropanecarboxamide
CID 155725049
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
N-[[3-[3-fluoro-4-(2-formyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700323
N-[[3-[4-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700334
methyl N-[[(5S)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91487728
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide (CID 155319489) is N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide is O=C(NC[C@H]1CN(c2ccc(N3CC4CCS(=O)(=O)CCC4C3)c(F)c2)C(=O)O1)C1CC1.
What is the InChIKey of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
The InChIKey is VIZXLRZKUZMXCJ-HTWSVDAQSA-N. The full InChI is InChI=1S/C22H28FN3O5S/c23-19-9-17(26-13-18(31-22(26)28)10-24-21(27)14-1-2-14)3-4-20(19)25-11-15-5-7-32(29,30)8-6-16(15)12-25/h3-4,9,14-16,18H,1-2,5-8,10-13H2,(H,24,27)/t15?,16?,18-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide?
N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide has a molecular weight of 465.55 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-(6,6-dioxo-1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrol-2-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 155319489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).