methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate

C16H19FN2O5S — CID 11624886

IUPACmethyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccc(N3CCCS(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H19FN2O5S/c1-23-15(20)14-10-19(16(21)24-14)11-3-4-13(12(17)9-11)18-5-2-7-25(22)8-6-18/h3-4,9,14H,2,5-8,10H2,1H3/t14-,25?/m1/s1
InChIKeyPCTJIDVCIGKRHO-SUUGVPPDSA-N
MW370.40 g/mol
LogP1.28
Rot. Bonds3

About methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate

methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 11624886) has the molecular formula C16H19FN2O5S and a molecular weight of 370.40 g/mol. Its IUPAC name is methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID11624886
Molecular FormulaC16H19FN2O5S
Molecular Weight370.40 g/mol
Exact Mass370.10
IUPAC Namemethyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1CN(c2ccc(N3CCCS(=O)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H19FN2O5S/c1-23-15(20)14-10-19(16(21)24-14)11-3-4-13(12(17)9-11)18-5-2-7-25(22)8-6-18/h3-4,9,14H,2,5-8,10H2,1H3/t14-,25?/m1/s1
InChIKeyPCTJIDVCIGKRHO-SUUGVPPDSA-N
XLogP1.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl N-methylcarbamate
CID 166925768
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21473386
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-5-(isothiocyanatomethyl)-1,3-oxazolidin-2-one
CID 22943614
N-[2-[(5S)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]acetamide
CID 166925912
N-[[3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]methanesulfonamide
CID 126496005
3-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 69022376
acetonitrile;(5S)-5-ethyl-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;propan-2-ol
CID 91488741
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-1,3-oxazolidin-2-one;N-[(5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanethioamide;propane-2-thione
CID 158339320
N-[[(5S)-2-oxo-3-[4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 59960341
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate (CID 11624886) is methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate is COC(=O)[C@H]1CN(c2ccc(N3CCCS(=O)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is PCTJIDVCIGKRHO-SUUGVPPDSA-N. The full InChI is InChI=1S/C16H19FN2O5S/c1-23-15(20)14-10-19(16(21)24-14)11-3-4-13(12(17)9-11)18-5-2-7-25(22)8-6-18/h3-4,9,14H,2,5-8,10H2,1H3/t14-,25?/m1/s1.
What are the key properties of methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate?
methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 370.40 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-[3-fluoro-4-(1-oxo-1,4-thiazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 11624886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).