phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate

C28H24FN3O4 — CID 91056481

IUPACphenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
SMILESCOc1ccc2c(=O)n(CCN[C@H](C)C(=O)Oc3ccccc3)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C28H24FN3O4/c1-18(28(34)36-21-9-4-3-5-10-21)31-13-14-32-25(17-30)26(19-7-6-8-20(29)15-19)24-16-22(35-2)11-12-23(24)27(32)33/h3-12,15-16,18,31H,13-14H2,1-2H3/t18-/m1/s1
InChIKeyDXOOHVOHKYHQBT-GOSISDBHSA-N
MW485.52 g/mol
LogP4.27
Rot. Bonds8

About phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate

phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate (PubChem CID 91056481) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate.

Molecular Properties

Compound Namephenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
PubChem CID91056481
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Namephenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate
SMILESCOc1ccc2c(=O)n(CCN[C@H](C)C(=O)Oc3ccccc3)c(C#N)c(-c3cccc(F)c3)c2c1
InChIInChI=1S/C28H24FN3O4/c1-18(28(34)36-21-9-4-3-5-10-21)31-13-14-32-25(17-30)26(19-7-6-8-20(29)15-19)24-16-22(35-2)11-12-23(24)27(32)33/h3-12,15-16,18,31H,13-14H2,1-2H3/t18-/m1/s1
InChIKeyDXOOHVOHKYHQBT-GOSISDBHSA-N
XLogP4.27
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate with MolForge

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Related Compounds

4-(3-fluorophenyl)-2-(2-hydroxyethyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11382160
2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]-2-phenylbutanoic acid
CID 67014461
4-(3-fluorophenyl)-2-[2-[2-hydroxyethyl(methyl)amino]ethyl]-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 11165353
6-methoxy-1-oxo-4-phenyl-2-[2-(2-phenylethylamino)ethyl]isoquinoline-3-carbonitrile
CID 67014281
2-[2-(benzylamino)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 87236324
2-(3-hydroxypropyl)-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024278
6-methoxy-1-oxo-4-phenyl-2-[2-(4-phenylbutylamino)ethyl]isoquinoline-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 171929797
2-[2-[amino-[(Z)-2-aminoethenyl]amino]-3-hydroxypropyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
CID 143024314
6-methoxy-1-oxo-4-phenyl-2-prop-2-enylisoquinoline-3-carbonitrile
CID 11174525
2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)ethyl-(2-phenylbutyl)azanium;2,2,2-trifluoroacetate
CID 68717466
4-(3-chlorophenyl)-2-(2,3-dihydroxypropyl)-6-methoxy-1-oxoisoquinoline-3-carbonitrile
CID 68718313
[2-(3-cyano-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl)-1-(diethylamino)ethyl] 2,2,2-trifluoroacetate
CID 67012957

Frequently Asked Questions

What is the IUPAC name of phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate?
The IUPAC name of phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate (CID 91056481) is phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate.
What is the SMILES notation for phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate?
The canonical SMILES for phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate is COc1ccc2c(=O)n(CCN[C@H](C)C(=O)Oc3ccccc3)c(C#N)c(-c3cccc(F)c3)c2c1.
What is the InChIKey of phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate?
The InChIKey is DXOOHVOHKYHQBT-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-18(28(34)36-21-9-4-3-5-10-21)31-13-14-32-25(17-30)26(19-7-6-8-20(29)15-19)24-16-22(35-2)11-12-23(24)27(32)33/h3-12,15-16,18,31H,13-14H2,1-2H3/t18-/m1/s1.
What are the key properties of phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate?
phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate has a molecular weight of 485.52 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R)-2-[2-[3-cyano-4-(3-fluorophenyl)-6-methoxy-1-oxoisoquinolin-2-yl]ethylamino]propanoate is sourced from PubChem (CID 91056481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).