methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate

C21H21FN4O3 — CID 118075642

IUPACmethyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2c(F)cc(-c3cn(C)nn3)c(Oc3ccccc3)c2CCC1C
InChIInChI=1S/C21H21FN4O3/c1-13-9-10-15-19(26(13)21(27)28-3)17(22)11-16(18-12-25(2)24-23-18)20(15)29-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3
InChIKeyNDUMJKSEQMSGCF-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.32
Rot. Bonds3

About methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075642) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075642
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Namemethyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2c(F)cc(-c3cn(C)nn3)c(Oc3ccccc3)c2CCC1C
InChIInChI=1S/C21H21FN4O3/c1-13-9-10-15-19(26(13)21(27)28-3)17(22)11-16(18-12-25(2)24-23-18)20(15)29-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3
InChIKeyNDUMJKSEQMSGCF-UHFFFAOYSA-N
XLogP4.32
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075642) is methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2c(F)cc(-c3cn(C)nn3)c(Oc3ccccc3)c2CCC1C.
What is the InChIKey of methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is NDUMJKSEQMSGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-13-9-10-15-19(26(13)21(27)28-3)17(22)11-16(18-12-25(2)24-23-18)20(15)29-14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3.
What are the key properties of methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-2-methyl-6-(1-methyltriazol-4-yl)-5-phenoxy-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).