(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

C18H25FN4O2 — CID 141498358

IUPAC(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCNC[C@H]1CN(c2ccc(N3C[C@H]4CCCN[C@H]4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H25FN4O2/c1-20-8-14-10-23(18(24)25-14)13-4-5-17(15(19)7-13)22-9-12-3-2-6-21-16(12)11-22/h4-5,7,12,14,16,20-21H,2-3,6,8-11H2,1H3/t12-,14+,16+/m1/s1
InChIKeyQYANGZQTLOOXFK-INWMFGNUSA-N
MW348.42 g/mol
LogP1.56
Rot. Bonds4

About (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one

(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (PubChem CID 141498358) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
PubChem CID141498358
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
SMILESCNC[C@H]1CN(c2ccc(N3C[C@H]4CCCN[C@H]4C3)c(F)c2)C(=O)O1
InChIInChI=1S/C18H25FN4O2/c1-20-8-14-10-23(18(24)25-14)13-4-5-17(15(19)7-13)22-9-12-3-2-6-21-16(12)11-22/h4-5,7,12,14,16,20-21H,2-3,6,8-11H2,1H3/t12-,14+,16+/m1/s1
InChIKeyQYANGZQTLOOXFK-INWMFGNUSA-N
XLogP1.56
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

acetaldehyde;3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one;ethanol
CID 142224197
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-[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-[[(5S)-3-[3-fluoro-4-(6-hydroxy-1,4-diazepan-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73056504
(5S)-3-[3-fluoro-4-(2-hydrazinylethylamino)phenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one
CID 58361744
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
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-[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
1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one (CID 141498358) is (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is CNC[C@H]1CN(c2ccc(N3C[C@H]4CCCN[C@H]4C3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
The InChIKey is QYANGZQTLOOXFK-INWMFGNUSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-20-8-14-10-23(18(24)25-14)13-4-5-17(15(19)7-13)22-9-12-3-2-6-21-16(12)11-22/h4-5,7,12,14,16,20-21H,2-3,6,8-11H2,1H3/t12-,14+,16+/m1/s1.
What are the key properties of (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one?
(5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one has a molecular weight of 348.42 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[4-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-3-fluorophenyl]-5-(methylaminomethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 141498358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).