[2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate

C23H29FN4O6 — CID 67625529

IUPAC[2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CC4CCCN(C(=O)COC(C)=O)[C@@H]4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H29FN4O6/c1-14(29)25-9-18-11-28(23(32)34-18)17-5-6-20(19(24)8-17)26-10-16-4-3-7-27(21(16)12-26)22(31)13-33-15(2)30/h5-6,8,16,18,21H,3-4,7,9-13H2,1-2H3,(H,25,29)/t16?,18-,21+/m0/s1
InChIKeyFPRGFKZYMBMYFG-NSGUBUBISA-N
MW476.51 g/mol
LogP1.28
Rot. Bonds6

About [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate

[2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate (PubChem CID 67625529) has the molecular formula C23H29FN4O6 and a molecular weight of 476.51 g/mol. Its IUPAC name is [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate
PubChem CID67625529
Molecular FormulaC23H29FN4O6
Molecular Weight476.51 g/mol
Exact Mass476.21
IUPAC Name[2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CC4CCCN(C(=O)COC(C)=O)[C@@H]4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C23H29FN4O6/c1-14(29)25-9-18-11-28(23(32)34-18)17-5-6-20(19(24)8-17)26-10-16-4-3-7-27(21(16)12-26)22(31)13-33-15(2)30/h5-6,8,16,18,21H,3-4,7,9-13H2,1-2H3,(H,25,29)/t16?,18-,21+/m0/s1
InChIKeyFPRGFKZYMBMYFG-NSGUBUBISA-N
XLogP1.28
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[(7aS)-6-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate
CID 70198252
N-[[3-[4-[(7aS)-1-(2-methoxyacetyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70202340
N-[[3-[4-[1-(cyclopropanecarbonyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700334
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[3-[4-[(7aS)-1-(2-morpholin-4-ylsulfonylethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70202498
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194
N-[[3-[3-fluoro-4-(5-oxo-1,3,4,4a,6,7,8,8a-octahydroisoquinolin-2-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70201549
N-[[3-[3-fluoro-4-[2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700318
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862

Frequently Asked Questions

What is the IUPAC name of [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate (CID 67625529) is [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate is CC(=O)NC[C@H]1CN(c2ccc(N3CC4CCCN(C(=O)COC(C)=O)[C@@H]4C3)c(F)c2)C(=O)O1.
What is the InChIKey of [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate?
The InChIKey is FPRGFKZYMBMYFG-NSGUBUBISA-N. The full InChI is InChI=1S/C23H29FN4O6/c1-14(29)25-9-18-11-28(23(32)34-18)17-5-6-20(19(24)8-17)26-10-16-4-3-7-27(21(16)12-26)22(31)13-33-15(2)30/h5-6,8,16,18,21H,3-4,7,9-13H2,1-2H3,(H,25,29)/t16?,18-,21+/m0/s1.
What are the key properties of [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate?
[2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate has a molecular weight of 476.51 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(7aS)-6-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 67625529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).