propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

C22H21FN2O4 — CID 91248982

IUPACpropyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(C)=C(C(=O)OCCC)C1c1ccc(F)c2c(=O)cc(C)oc12
InChIInChI=1S/C22H21FN2O4/c1-6-9-28-22(27)17-12(3)25-13(4)20(24-5)18(17)14-7-8-15(23)19-16(26)10-11(2)29-21(14)19/h7-8,10,18,20H,6,9H2,1-4H3
InChIKeyBDMOJBABMITQJA-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.31
Rot. Bonds4

About propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate

propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 91248982) has the molecular formula C22H21FN2O4 and a molecular weight of 396.42 g/mol. Its IUPAC name is propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
PubChem CID91248982
Molecular FormulaC22H21FN2O4
Molecular Weight396.42 g/mol
Exact Mass396.15
IUPAC Namepropyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
SMILES[C-]#[N+]C1C(C)=NC(C)=C(C(=O)OCCC)C1c1ccc(F)c2c(=O)cc(C)oc12
InChIInChI=1S/C22H21FN2O4/c1-6-9-28-22(27)17-12(3)25-13(4)20(24-5)18(17)14-7-8-15(23)19-16(26)10-11(2)29-21(14)19/h7-8,10,18,20H,6,9H2,1-4H3
InChIKeyBDMOJBABMITQJA-UHFFFAOYSA-N
XLogP4.31
TPSA73.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 3-cyano-4-(5,6-difluoro-2-methyl-4-oxochromen-8-yl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate
CID 90847959
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
3,3-dimethylbutyl 4-(4-fluoro-2-methoxyphenyl)-3-isocyano-2-methyl-6-propyl-3,4-dihydropyridine-5-carboxylate
CID 91089111
ethyl 4-(2,4-dichlorophenyl)-6-(furan-3-yl)-3-isocyano-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 91209659
methyl 4-(3,4-difluoro-2-methoxyphenyl)-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90709090
methyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]-3-isocyano-6-(2-methoxyethyl)-2-methyl-3,4-dihydropyridine-5-carboxylate
CID 90777712
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54424263
methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91407632
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
CID 90722936
diethyl 4-(2-fluoro-4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91062446
diethyl 4-(2,4-difluorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 91937169

Frequently Asked Questions

What is the IUPAC name of propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate (CID 91248982) is propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is [C-]#[N+]C1C(C)=NC(C)=C(C(=O)OCCC)C1c1ccc(F)c2c(=O)cc(C)oc12.
What is the InChIKey of propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is BDMOJBABMITQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4/c1-6-9-28-22(27)17-12(3)25-13(4)20(24-5)18(17)14-7-8-15(23)19-16(26)10-11(2)29-21(14)19/h7-8,10,18,20H,6,9H2,1-4H3.
What are the key properties of propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate?
propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(5-fluoro-2-methyl-4-oxochromen-8-yl)-3-isocyano-2,6-dimethyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).