5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one

C17H23F2N3O4 — CID 69311940

IUPAC5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCOC1(OC)CCN(c2ccc(N3CC(CN)OC3=O)cc2F)C[C@@H]1F
InChIInChI=1S/C17H23F2N3O4/c1-24-17(25-2)5-6-21(10-15(17)19)14-4-3-11(7-13(14)18)22-9-12(8-20)26-16(22)23/h3-4,7,12,15H,5-6,8-10,20H2,1-2H3/t12?,15-/m0/s1
InChIKeyDNXUKFNXRKOQDA-CVRLYYSRSA-N
MW371.38 g/mol
LogP1.65
Rot. Bonds5

About 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one

5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 69311940) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
PubChem CID69311940
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
SMILESCOC1(OC)CCN(c2ccc(N3CC(CN)OC3=O)cc2F)C[C@@H]1F
InChIInChI=1S/C17H23F2N3O4/c1-24-17(25-2)5-6-21(10-15(17)19)14-4-3-11(7-13(14)18)22-9-12(8-20)26-16(22)23/h3-4,7,12,15H,5-6,8-10,20H2,1-2H3/t12?,15-/m0/s1
InChIKeyDNXUKFNXRKOQDA-CVRLYYSRSA-N
XLogP1.65
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
(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
(5R)-3-[4-(3-fluoro-4,4-dimethoxypiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 59754129
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
(5S)-5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one;formaldehyde
CID 91132691
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
5-(aminomethyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 23394079
(5S)-5-(aminomethyl)-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;(5S)-5-ethyl-3-[3-fluoro-4-(4-isocyanopiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 159506211
2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
5-(aminomethyl)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-1,3-oxazolidin-2-one
CID 123193318
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one (CID 69311940) is 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one is COC1(OC)CCN(c2ccc(N3CC(CN)OC3=O)cc2F)C[C@@H]1F.
What is the InChIKey of 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is DNXUKFNXRKOQDA-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-24-17(25-2)5-6-21(10-15(17)19)14-4-3-11(7-13(14)18)22-9-12(8-20)26-16(22)23/h3-4,7,12,15H,5-6,8-10,20H2,1-2H3/t12?,15-/m0/s1.
What are the key properties of 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one?
5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 371.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-[3-fluoro-4-[(3S)-3-fluoro-4,4-dimethoxypiperidin-1-yl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 69311940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).