methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate

C24H18FNO3 — CID 69157223

IUPACmethyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(F)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H18FNO3/c1-29-24(28)22-21(17-10-6-3-7-11-17)20-14-18(25)12-13-19(20)23(27)26(22)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3
InChIKeyJSUMYPGXAUZERN-UHFFFAOYSA-N
MW387.41 g/mol
LogP4.64
Rot. Bonds4

About methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate

methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 69157223) has the molecular formula C24H18FNO3 and a molecular weight of 387.41 g/mol. Its IUPAC name is methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID69157223
Molecular FormulaC24H18FNO3
Molecular Weight387.41 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c2cc(F)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C24H18FNO3/c1-29-24(28)22-21(17-10-6-3-7-11-17)20-14-18(25)12-13-19(20)23(27)26(22)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3
InChIKeyJSUMYPGXAUZERN-UHFFFAOYSA-N
XLogP4.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 69157223) is methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate is COC(=O)c1c(-c2ccccc2)c2cc(F)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is JSUMYPGXAUZERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO3/c1-29-24(28)22-21(17-10-6-3-7-11-17)20-14-18(25)12-13-19(20)23(27)26(22)15-16-8-4-2-5-9-16/h2-14H,15H2,1H3.
What are the key properties of methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate?
methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 387.41 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-6-fluoro-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 69157223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).