methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C23H21FN2O5 — CID 19483816

IUPACmethyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1noc(C)c1COc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5/c1-14-19(13-30-18-9-7-17(24)8-10-18)21(25-31-14)22(27)26-12-16-6-4-3-5-15(16)11-20(26)23(28)29-2/h3-10,20H,11-13H2,1-2H3
InChIKeyQOCDYFZUUUKACO-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 19483816) has the molecular formula C23H21FN2O5 and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID19483816
Molecular FormulaC23H21FN2O5
Molecular Weight424.43 g/mol
Exact Mass424.14
IUPAC Namemethyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)c1noc(C)c1COc1ccc(F)cc1
InChIInChI=1S/C23H21FN2O5/c1-14-19(13-30-18-9-7-17(24)8-10-18)21(25-31-14)22(27)26-12-16-6-4-3-5-15(16)11-20(26)23(28)29-2/h3-10,20H,11-13H2,1-2H3
InChIKeyQOCDYFZUUUKACO-UHFFFAOYSA-N
XLogP3.44
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 19443882
methyl 1-[5-methyl-4-(phenoxymethyl)-1,2-oxazole-3-carbonyl]pyrrolidine-2-carboxylate
CID 19488173
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3S)-2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55935387
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067815
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]-2-methoxyethanone
CID 133070499
ethyl 2-(4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 156702635
4-[(4-fluorophenoxy)methyl]-N-[(4-fluorophenyl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19445267
1-[11-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-3-methylbutan-1-one
CID 133066938
methyl 2-(2-chloro-4-fluorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 75402512
4-[(4-fluorophenoxy)methyl]-5-methyl-N-(4-phenylphenyl)-1,2-oxazole-3-carboxamide
CID 19445338
[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19445381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 19483816) is methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)c1noc(C)c1COc1ccc(F)cc1.
What is the InChIKey of methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is QOCDYFZUUUKACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O5/c1-14-19(13-30-18-9-7-17(24)8-10-18)21(25-31-14)22(27)26-12-16-6-4-3-5-15(16)11-20(26)23(28)29-2/h3-10,20H,11-13H2,1-2H3.
What are the key properties of methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 19483816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).