prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate

C17H16FN3O2 — CID 123983825

IUPACprop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C(N)C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C17H16FN3O2/c1-3-7-23-17(22)14-10(2)21-16(20)13(9-19)15(14)11-5-4-6-12(18)8-11/h3-6,8,13,15H,1,7H2,2H3,(H2,20,21)
InChIKeyDJAWKYMDDAJWQE-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.42
Rot. Bonds4

About prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate

prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 123983825) has the molecular formula C17H16FN3O2 and a molecular weight of 313.33 g/mol. Its IUPAC name is prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
PubChem CID123983825
Molecular FormulaC17H16FN3O2
Molecular Weight313.33 g/mol
Exact Mass313.12
IUPAC Nameprop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=C(N)C(C#N)C1c1cccc(F)c1
InChIInChI=1S/C17H16FN3O2/c1-3-7-23-17(22)14-10(2)21-16(20)13(9-19)15(14)11-5-4-6-12(18)8-11/h3-6,8,13,15H,1,7H2,2H3,(H2,20,21)
InChIKeyDJAWKYMDDAJWQE-UHFFFAOYSA-N
XLogP2.42
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate (CID 123983825) is prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate is C=CCOC(=O)C1=C(C)N=C(N)C(C#N)C1c1cccc(F)c1.
What is the InChIKey of prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is DJAWKYMDDAJWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2/c1-3-7-23-17(22)14-10(2)21-16(20)13(9-19)15(14)11-5-4-6-12(18)8-11/h3-6,8,13,15H,1,7H2,2H3,(H2,20,21).
What are the key properties of prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate?
prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 123983825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).