(5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C19H14F3N3O4 — CID 163442066

IUPAC(5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](NO)CN1c1ccc2cc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)12-4-1-10(2-5-12)15-7-11-3-6-13(8-14(11)17(26)23-15)25-9-16(24-28)29-18(25)27/h1-8,16,24,28H,9H2,(H,23,26)/t16-/m1/s1
InChIKeyAZJOCPYABGONSP-MRXNPFEDSA-N
MW405.33 g/mol
LogP3.48
Rot. Bonds3

About (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

(5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 163442066) has the molecular formula C19H14F3N3O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID163442066
Molecular FormulaC19H14F3N3O4
Molecular Weight405.33 g/mol
Exact Mass405.09
IUPAC Name(5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](NO)CN1c1ccc2cc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1
InChIInChI=1S/C19H14F3N3O4/c20-19(21,22)12-4-1-10(2-5-12)15-7-11-3-6-13(8-14(11)17(26)23-15)25-9-16(24-28)29-18(25)27/h1-8,16,24,28H,9H2,(H,23,26)/t16-/m1/s1
InChIKeyAZJOCPYABGONSP-MRXNPFEDSA-N
XLogP3.48
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 163442066) is (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1O[C@@H](NO)CN1c1ccc2cc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2c1.
What is the InChIKey of (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is AZJOCPYABGONSP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H14F3N3O4/c20-19(21,22)12-4-1-10(2-5-12)15-7-11-3-6-13(8-14(11)17(26)23-15)25-9-16(24-28)29-18(25)27/h1-8,16,24,28H,9H2,(H,23,26)/t16-/m1/s1.
What are the key properties of (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
(5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 405.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(hydroxyamino)-3-[1-oxo-3-[4-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 163442066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).