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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Related Compounds

prop-2-enyl (4S)-3-cyano-2-ethylsulfanyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 7109475
prop-2-enyl (4R)-3-cyano-2-(2-ethoxy-2-oxoethyl)sulfanyl-6-methyl-4-(4-methylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7109469
ethyl (4S)-2-amino-3-cyano-6-methyl-4-(2,4,6-trimethylphenyl)-3,4-dihydropyridine-5-carboxylate
CID 7336397
prop-2-enyl (4R)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989523
prop-2-enyl (7R)-7-(3-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135591576
prop-2-enyl (4R)-4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7014334
propan-2-yl 6-amino-5-cyano-4-(3-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3156182
prop-2-enyl 7-methyl-5-(3-methylphenyl)-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 74687117
prop-2-enyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7013714
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458754
prop-2-enyl 5-(3-fluorophenyl)-7-methyl-4-oxo-2-propylsulfanyl-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135657940
prop-2-enyl 5-(4-fluorophenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4099558

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).