methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

C17H21F2N3O5 — CID 158499557

IUPACmethyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21F2N3O5/c1-25-15(23)3-2-12-10-22(17(24)27-12)11-8-13(18)16(14(19)9-11)21-5-4-20-26-7-6-21/h8-9,12,20H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyHJSJJALCVMHUOX-LBPRGKRZSA-N
MW385.37 g/mol
LogP1.58
Rot. Bonds5

About methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate

methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (PubChem CID 158499557) has the molecular formula C17H21F2N3O5 and a molecular weight of 385.37 g/mol. Its IUPAC name is methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
PubChem CID158499557
Molecular FormulaC17H21F2N3O5
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Namemethyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
SMILESCOC(=O)CC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1
InChIInChI=1S/C17H21F2N3O5/c1-25-15(23)3-2-12-10-22(17(24)27-12)11-8-13(18)16(14(19)9-11)21-5-4-20-26-7-6-21/h8-9,12,20H,2-7,10H2,1H3/t12-/m0/s1
InChIKeyHJSJJALCVMHUOX-LBPRGKRZSA-N
XLogP1.58
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;O-methyl 3-[(5S)-3-[4-[2-[5-[2,6-difluoro-4-[(5S)-5-(3-methoxy-3-sulfanylidenepropyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1,2,5-oxadiazepane-2-carbonyl]-1,2,5-oxadiazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 159765123
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-[(2-hydroxyacetyl)amino]acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459616
(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-[(hydrazinylmethylamino)methyl]-1,3-oxazolidin-2-one;methylidenehydrazine
CID 143785281
O-methyl 3-[(5S)-3-[3,5-difluoro-4-[2-(hydroxycarbamoyl)-1,2,5-oxadiazepan-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 160913141
O-methyl 3-[(5S)-3-[4-[1-[(3S)-3-aminopyrrolidine-1-carbonyl]-1,2,5-triazepan-5-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanethioate
CID 161126532
(5R)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-5-(pyridin-2-ylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 59531554
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[(2S)-2-(pyrazine-2-carbonylamino)propanoyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 158360234
methyl 3-[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 149052775
methyl 3-[(5S)-3-[3,5-difluoro-4-[4-[2-(1H-indole-2-carbonylamino)acetyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459474
methyl 3-[(5S)-3-[4-[4-[2-[(6-chloropyridine-3-carbonyl)amino]acetyl]piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate
CID 58459503
(5S)-3-[3,5-difluoro-4-[1-(4-methylpiperazine-1-carbonyl)-1,2,5-triazepan-5-yl]phenyl]-5-(4,4-difluoro-3-oxobutyl)-1,3-oxazolidin-2-one
CID 162194028
(5S)-3-[3,5-difluoro-4-(8-oxo-1,2,4,5,7,9-hexahydropyrazolo[1,2-a][1,2,5]triazepin-3-yl)phenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 152918778

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The IUPAC name of methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate (CID 158499557) is methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate.
What is the SMILES notation for methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The canonical SMILES for methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is COC(=O)CC[C@H]1CN(c2cc(F)c(N3CCNOCC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
The InChIKey is HJSJJALCVMHUOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F2N3O5/c1-25-15(23)3-2-12-10-22(17(24)27-12)11-8-13(18)16(14(19)9-11)21-5-4-20-26-7-6-21/h8-9,12,20H,2-7,10H2,1H3/t12-/m0/s1.
What are the key properties of methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate?
methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate has a molecular weight of 385.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5S)-3-[3,5-difluoro-4-(1,2,5-oxadiazepan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]propanoate is sourced from PubChem (CID 158499557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).