(4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide

C24H21F3N4O4 — CID 129273441

IUPAC(4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide
SMILESC=CCOc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2C)nc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O4/c1-3-8-34-17-9-19(30-20(10-17)24(25,26)27)21-14(2)31(23(33)35-21)22(32)29-13-16-12-28-11-15-6-4-5-7-18(15)16/h3-7,9-12,14,21H,1,8,13H2,2H3,(H,29,32)/t14-,21-/m0/s1
InChIKeyLXWUMEPAFGIPJI-QKKBWIMNSA-N
MW486.45 g/mol
LogP5.01
Rot. Bonds6

About (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide

(4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide (PubChem CID 129273441) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide
PubChem CID129273441
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name(4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide
SMILESC=CCOc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2C)nc(C(F)(F)F)c1
InChIInChI=1S/C24H21F3N4O4/c1-3-8-34-17-9-19(30-20(10-17)24(25,26)27)21-14(2)31(23(33)35-21)22(32)29-13-16-12-28-11-15-6-4-5-7-18(15)16/h3-7,9-12,14,21H,1,8,13H2,2H3,(H,29,32)/t14-,21-/m0/s1
InChIKeyLXWUMEPAFGIPJI-QKKBWIMNSA-N
XLogP5.01
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
The IUPAC name of (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide (CID 129273441) is (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide.
What is the SMILES notation for (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
The canonical SMILES for (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide is C=CCOc1cc([C@H]2OC(=O)N(C(=O)NCc3cncc4ccccc34)[C@H]2C)nc(C(F)(F)F)c1.
What is the InChIKey of (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
The InChIKey is LXWUMEPAFGIPJI-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-3-8-34-17-9-19(30-20(10-17)24(25,26)27)21-14(2)31(23(33)35-21)22(32)29-13-16-12-28-11-15-6-4-5-7-18(15)16/h3-7,9-12,14,21H,1,8,13H2,2H3,(H,29,32)/t14-,21-/m0/s1.
What are the key properties of (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide?
(4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[4-prop-2-enoxy-6-(trifluoromethyl)-2-pyridinyl]-1,3-oxazolidine-3-carboxamide is sourced from PubChem (CID 129273441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).