(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one

C17H20FN3O3 — CID 11002118

IUPAC(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC1[C@@H]2CN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)C[C@H]1C2=O
InChIInChI=1S/C17H20FN3O3/c1-9-12-7-20(8-13(9)16(12)22)15-3-2-10(4-14(15)18)21-6-11(5-19)24-17(21)23/h2-4,9,11-13H,5-8,19H2,1H3/t9?,11-,12-,13+/m0/s1
InChIKeyIMFMYDBNFUMMDW-OUCPAXKCSA-N
MW333.36 g/mol
LogP1.38
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 11002118) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID11002118
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCC1[C@@H]2CN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)C[C@H]1C2=O
InChIInChI=1S/C17H20FN3O3/c1-9-12-7-20(8-13(9)16(12)22)15-3-2-10(4-14(15)18)21-6-11(5-19)24-17(21)23/h2-4,9,11-13H,5-8,19H2,1H3/t9?,11-,12-,13+/m0/s1
InChIKeyIMFMYDBNFUMMDW-OUCPAXKCSA-N
XLogP1.38
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[[(5S)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10904865
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 69311940
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
(5S)-5-(aminomethyl)-3-[4-(benzotriazol-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 11544412
5-(aminomethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 23394079
5-(aminomethyl)-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 22943658
5-(aminomethyl)-3-(3-fluoro-4-imidazol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 85281072

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one (CID 11002118) is (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one is CC1[C@@H]2CN(c3ccc(N4C[C@H](CN)OC4=O)cc3F)C[C@H]1C2=O.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is IMFMYDBNFUMMDW-OUCPAXKCSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-9-12-7-20(8-13(9)16(12)22)15-3-2-10(4-14(15)18)21-6-11(5-19)24-17(21)23/h2-4,9,11-13H,5-8,19H2,1H3/t9?,11-,12-,13+/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 333.36 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11002118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).