N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H25FN4O4 — CID 54125377

IUPACN-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc([C@@]34CNC[C@H]3CCCN4C=O)c(F)c2)C(=O)O1
InChIInChI=1S/C20H25FN4O4/c1-13(27)23-9-16-10-25(19(28)29-16)15-4-5-17(18(21)7-15)20-11-22-8-14(20)3-2-6-24(20)12-26/h4-5,7,12,14,16,22H,2-3,6,8-11H2,1H3,(H,23,27)/t14-,16+,20-/m1/s1
InChIKeyNQOYICROKRCDOF-PTSWNOGYSA-N
MW404.44 g/mol
LogP0.95
Rot. Bonds5

About N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 54125377) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID54125377
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC NameN-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc([C@@]34CNC[C@H]3CCCN4C=O)c(F)c2)C(=O)O1
InChIInChI=1S/C20H25FN4O4/c1-13(27)23-9-16-10-25(19(28)29-16)15-4-5-17(18(21)7-15)20-11-22-8-14(20)3-2-6-24(20)12-26/h4-5,7,12,14,16,22H,2-3,6,8-11H2,1H3,(H,23,27)/t14-,16+,20-/m1/s1
InChIKeyNQOYICROKRCDOF-PTSWNOGYSA-N
XLogP0.95
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(5S)-3-[4-[(3aS,6aS)-1,3,4,5,6,6a-hexahydrofuro[3,4-c]pyrrol-3a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 57116641
1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10286662
N-[[(5S)-3-[4-(azetidin-3-ylamino)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273734
4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoic acid
CID 129386385
N-[[(5S)-3-[3-fluoro-4-(3-hydroxy-2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142714003
N-[[3-[3-fluoro-4-(2-formyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18700323
N-[[3-[3-fluoro-4-(oxazepan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70342294
N-[[(5S)-3-(4-acetyl-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15164522
N-[[3-[4-[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67981345
N-[[(5S)-3-[3-fluoro-4-(piperidin-4-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67273834
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
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CID 73056504

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 54125377) is N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc([C@@]34CNC[C@H]3CCCN4C=O)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is NQOYICROKRCDOF-PTSWNOGYSA-N. The full InChI is InChI=1S/C20H25FN4O4/c1-13(27)23-9-16-10-25(19(28)29-16)15-4-5-17(18(21)7-15)20-11-22-8-14(20)3-2-6-24(20)12-26/h4-5,7,12,14,16,22H,2-3,6,8-11H2,1H3,(H,23,27)/t14-,16+,20-/m1/s1.
What are the key properties of N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 404.44 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[(4aR,7aR)-1-formyl-3,4,4a,5,6,7-hexahydro-2H-pyrrolo[3,4-b]pyridin-7a-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 54125377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).