ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

C31H33F2N5O7 — CID 91487705

IUPACethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(N4CCN(c5ccc(N6CC(CNC(C)=O)OC6=O)cc5F)CC4)c(F)cc3c1=O)OCC2C
InChIInChI=1S/C31H33F2N5O7/c1-4-43-30(41)22-15-37-17(2)16-44-29-26(37)21(28(22)40)12-24(33)27(29)36-9-7-35(8-10-36)25-6-5-19(11-23(25)32)38-14-20(45-31(38)42)13-34-18(3)39/h5-6,11-12,15,17,20H,4,7-10,13-14,16H2,1-3H3,(H,34,39)
InChIKeyXZIVNBNQOREVFM-UHFFFAOYSA-N
MW625.63 g/mol
LogP3.20
Rot. Bonds7

About ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate

ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (PubChem CID 91487705) has the molecular formula C31H33F2N5O7 and a molecular weight of 625.63 g/mol. Its IUPAC name is ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
PubChem CID91487705
Molecular FormulaC31H33F2N5O7
Molecular Weight625.63 g/mol
Exact Mass625.23
IUPAC Nameethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(N4CCN(c5ccc(N6CC(CNC(C)=O)OC6=O)cc5F)CC4)c(F)cc3c1=O)OCC2C
InChIInChI=1S/C31H33F2N5O7/c1-4-43-30(41)22-15-37-17(2)16-44-29-26(37)21(28(22)40)12-24(33)27(29)36-9-7-35(8-10-36)25-6-5-19(11-23(25)32)38-14-20(45-31(38)42)13-34-18(3)39/h5-6,11-12,15,17,20H,4,7-10,13-14,16H2,1-3H3,(H,34,39)
InChIKeyXZIVNBNQOREVFM-UHFFFAOYSA-N
XLogP3.20
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.63
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate with MolForge

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Related Compounds

6-[3-[[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenoxy]methyl]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69121640
ethyl 7-[4-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10304087
ethyl N-[(3R,4R)-1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-hydroxypyrrolidin-3-yl]carbamate
CID 70195667
ethyl (2S)-7-fluoro-6-iodo-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 90244338
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
N-[[3-[3-fluoro-4-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67629593
ethyl 6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 11270450
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[3-fluoro-4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462598
7-[4-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]piperidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 59522787
ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
CID 68699857
5-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,5-triazepane-1-carboxamide
CID 163558720

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The IUPAC name of ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate (CID 91487705) is ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate.
What is the SMILES notation for ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The canonical SMILES for ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is CCOC(=O)c1cn2c3c(c(N4CCN(c5ccc(N6CC(CNC(C)=O)OC6=O)cc5F)CC4)c(F)cc3c1=O)OCC2C.
What is the InChIKey of ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
The InChIKey is XZIVNBNQOREVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O7/c1-4-43-30(41)22-15-37-17(2)16-44-29-26(37)21(28(22)40)12-24(33)27(29)36-9-7-35(8-10-36)25-6-5-19(11-23(25)32)38-14-20(45-31(38)42)13-34-18(3)39/h5-6,11-12,15,17,20H,4,7-10,13-14,16H2,1-3H3,(H,34,39).
What are the key properties of ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate?
ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate has a molecular weight of 625.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate is sourced from PubChem (CID 91487705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).