methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate

C31H33F2N5O7 — CID 10145858

IUPACmethyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate
SMILESCOC(=O)c1cn2c3c(c(N4CCC(N(C)c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)C4)c(F)cc3c1=O)OCC2C
InChIInChI=1S/C31H33F2N5O7/c1-16-15-44-29-26-21(28(40)22(14-37(16)26)30(41)43-4)10-24(33)27(29)36-8-7-19(12-36)35(3)25-6-5-18(9-23(25)32)38-13-20(45-31(38)42)11-34-17(2)39/h5-6,9-10,14,16,19-20H,7-8,11-13,15H2,1-4H3,(H,34,39)/t16?,19?,20-/m0/s1
InChIKeyPAPMIUMDIJIKFS-GQOXECLESA-N
MW625.63 g/mol
LogP3.20
Rot. Bonds7

About methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate

methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate (PubChem CID 10145858) has the molecular formula C31H33F2N5O7 and a molecular weight of 625.63 g/mol. Its IUPAC name is methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate
PubChem CID10145858
Molecular FormulaC31H33F2N5O7
Molecular Weight625.63 g/mol
Exact Mass625.23
IUPAC Namemethyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate
SMILESCOC(=O)c1cn2c3c(c(N4CCC(N(C)c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)C4)c(F)cc3c1=O)OCC2C
InChIInChI=1S/C31H33F2N5O7/c1-16-15-44-29-26-21(28(40)22(14-37(16)26)30(41)43-4)10-24(33)27(29)36-8-7-19(12-36)35(3)25-6-5-18(9-23(25)32)38-13-20(45-31(38)42)11-34-17(2)39/h5-6,9-10,14,16,19-20H,7-8,11-13,15H2,1-4H3,(H,34,39)/t16?,19?,20-/m0/s1
InChIKeyPAPMIUMDIJIKFS-GQOXECLESA-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

Analyze methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate?
The IUPAC name of methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate (CID 10145858) is methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate.
What is the SMILES notation for methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate?
The canonical SMILES for methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate is COC(=O)c1cn2c3c(c(N4CCC(N(C)c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)C4)c(F)cc3c1=O)OCC2C.
What is the InChIKey of methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate?
The InChIKey is PAPMIUMDIJIKFS-GQOXECLESA-N. The full InChI is InChI=1S/C31H33F2N5O7/c1-16-15-44-29-26-21(28(40)22(14-37(16)26)30(41)43-4)10-24(33)27(29)36-8-7-19(12-36)35(3)25-6-5-18(9-23(25)32)38-13-20(45-31(38)42)11-34-17(2)39/h5-6,9-10,14,16,19-20H,7-8,11-13,15H2,1-4H3,(H,34,39)/t16?,19?,20-/m0/s1.
What are the key properties of methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate?
methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-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 methyl 6-[3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluoro-N-methylanilino]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-carboxylate is sourced from PubChem (CID 10145858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).