(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one

C16H18F3N3O2 — CID 70908957

IUPAC(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CC(F)C4(CC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18F3N3O2/c17-11-3-9(22-6-10(5-20)24-15(22)23)4-12(18)14(11)21-7-13(19)16(8-21)1-2-16/h3-4,10,13H,1-2,5-8,20H2/t10-,13?/m0/s1
InChIKeyJKABDKLFYZIKMJ-NKUHCKNESA-N
MW341.33 g/mol
LogP2.19
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 70908957) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID70908957
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2cc(F)c(N3CC(F)C4(CC4)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C16H18F3N3O2/c17-11-3-9(22-6-10(5-20)24-15(22)23)4-12(18)14(11)21-7-13(19)16(8-21)1-2-16/h3-4,10,13H,1-2,5-8,20H2/t10-,13?/m0/s1
InChIKeyJKABDKLFYZIKMJ-NKUHCKNESA-N
XLogP2.19
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one (CID 70908957) is (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2cc(F)c(N3CC(F)C4(CC4)C3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is JKABDKLFYZIKMJ-NKUHCKNESA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-11-3-9(22-6-10(5-20)24-15(22)23)4-12(18)14(11)21-7-13(19)16(8-21)1-2-16/h3-4,10,13H,1-2,5-8,20H2/t10-,13?/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 341.33 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(aminomethyl)-3-[3,5-difluoro-4-(7-fluoro-5-azaspiro[2.4]heptan-5-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70908957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).