ethyl 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

C32H35F2N5O7 — CID 10282908

IUPACethyl 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
SMILESCCOC(=O)c1cn2c3c(c(N4CCC(N(C)c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)C4)c(F)cc3c1=O)OCC2C
InChIInChI=1S/C32H35F2N5O7/c1-5-44-31(42)23-15-38-17(2)16-45-30-27(38)22(29(23)41)11-25(34)28(30)37-9-8-20(13-37)36(4)26-7-6-19(10-24(26)33)39-14-21(46-32(39)43)12-35-18(3)40/h6-7,10-11,15,17,20-21H,5,8-9,12-14,16H2,1-4H3,(H,35,40)/t17?,20?,21-/m0/s1
InChIKeyRTZAZDYONXPBRD-JITJBCMDSA-N
MW639.66 g/mol
LogP3.59
Rot. Bonds8

About ethyl 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

ethyl 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 10282908) has the molecular formula C32H35F2N5O7 and a molecular weight of 639.66 g/mol. Its IUPAC name is ethyl 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 Nameethyl 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 CID10282908
Molecular FormulaC32H35F2N5O7
Molecular Weight639.66 g/mol
Exact Mass639.25
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cn2c3c(c(N4CCC(N(C)c5ccc(N6C[C@H](CNC(C)=O)OC6=O)cc5F)C4)c(F)cc3c1=O)OCC2C
InChIInChI=1S/C32H35F2N5O7/c1-5-44-31(42)23-15-38-17(2)16-45-30-27(38)22(29(23)41)11-25(34)28(30)37-9-8-20(13-37)36(4)26-7-6-19(10-24(26)33)39-14-21(46-32(39)43)12-35-18(3)40/h6-7,10-11,15,17,20-21H,5,8-9,12-14,16H2,1-4H3,(H,35,40)/t17?,20?,21-/m0/s1
InChIKeyRTZAZDYONXPBRD-JITJBCMDSA-N
XLogP3.59
TPSA122.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.66
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 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 ethyl 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 ethyl 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 10282908) is ethyl 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 ethyl 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 ethyl 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 CCOC(=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 ethyl 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 RTZAZDYONXPBRD-JITJBCMDSA-N. The full InChI is InChI=1S/C32H35F2N5O7/c1-5-44-31(42)23-15-38-17(2)16-45-30-27(38)22(29(23)41)11-25(34)28(30)37-9-8-20(13-37)36(4)26-7-6-19(10-24(26)33)39-14-21(46-32(39)43)12-35-18(3)40/h6-7,10-11,15,17,20-21H,5,8-9,12-14,16H2,1-4H3,(H,35,40)/t17?,20?,21-/m0/s1.
What are the key properties of ethyl 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?
ethyl 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 639.66 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 10282908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).