methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate

C17H13FN2O2 — CID 3458802

IUPACmethyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H13FN2O2/c1-22-17(21)15-10-19-16(14-5-3-2-4-13(14)15)20-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20)
InChIKeyXOZUYGNNOSYRQZ-UHFFFAOYSA-N
MW296.30 g/mol
LogP3.90
Rot. Bonds3

About methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate

methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate (PubChem CID 3458802) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate
PubChem CID3458802
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Namemethyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate
SMILESCOC(=O)c1cnc(Nc2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C17H13FN2O2/c1-22-17(21)15-10-19-16(14-5-3-2-4-13(14)15)20-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20)
InChIKeyXOZUYGNNOSYRQZ-UHFFFAOYSA-N
XLogP3.90
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate?
The IUPAC name of methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate (CID 3458802) is methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate?
The canonical SMILES for methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate is COC(=O)c1cnc(Nc2ccc(F)cc2)c2ccccc12.
What is the InChIKey of methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate?
The InChIKey is XOZUYGNNOSYRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-22-17(21)15-10-19-16(14-5-3-2-4-13(14)15)20-12-8-6-11(18)7-9-12/h2-10H,1H3,(H,19,20).
What are the key properties of methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate?
methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluoroanilino)isoquinoline-4-carboxylate is sourced from PubChem (CID 3458802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).