(5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one

C15H13ClFN3O2 — CID 129071123

IUPAC(5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-c3ccnc(Cl)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H13ClFN3O2/c16-14-5-9(3-4-19-14)12-2-1-10(6-13(12)17)20-8-11(7-18)22-15(20)21/h1-6,11H,7-8,18H2/t11-/m0/s1
InChIKeyYTVFXBWJKFEESB-NSHDSACASA-N
MW321.74 g/mol
LogP2.83
Rot. Bonds3

About (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one

(5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 129071123) has the molecular formula C15H13ClFN3O2 and a molecular weight of 321.74 g/mol. Its IUPAC name is (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID129071123
Molecular FormulaC15H13ClFN3O2
Molecular Weight321.74 g/mol
Exact Mass321.07
IUPAC Name(5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
SMILESNC[C@H]1CN(c2ccc(-c3ccnc(Cl)c3)c(F)c2)C(=O)O1
InChIInChI=1S/C15H13ClFN3O2/c16-14-5-9(3-4-19-14)12-2-1-10(6-13(12)17)20-8-11(7-18)22-15(20)21/h1-6,11H,7-8,18H2/t11-/m0/s1
InChIKeyYTVFXBWJKFEESB-NSHDSACASA-N
XLogP2.83
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one (CID 129071123) is (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one is NC[C@H]1CN(c2ccc(-c3ccnc(Cl)c3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is YTVFXBWJKFEESB-NSHDSACASA-N. The full InChI is InChI=1S/C15H13ClFN3O2/c16-14-5-9(3-4-19-14)12-2-1-10(6-13(12)17)20-8-11(7-18)22-15(20)21/h1-6,11H,7-8,18H2/t11-/m0/s1.
What are the key properties of (5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one?
(5S)-5-(aminomethyl)-3-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 321.74 g/mol, XLogP of 2.83, 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-[4-(2-chloro-4-pyridinyl)-3-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129071123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).