methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate

C26H26FNO5 — CID 19003815

IUPACmethyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C
InChIInChI=1S/C26H26FNO5/c1-16(2)28-23(13-12-19(29)14-20(30)15-24(31)33-3)25(17-8-10-18(27)11-9-17)21-6-4-5-7-22(21)26(28)32/h4-13,16,19,29H,14-15H2,1-3H3/b13-12+
InChIKeyCCQUHOJMQVEYAP-OUKQBFOZSA-N
MW451.49 g/mol
LogP4.28
Rot. Bonds8

About methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate

methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate (PubChem CID 19003815) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
PubChem CID19003815
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Namemethyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C
InChIInChI=1S/C26H26FNO5/c1-16(2)28-23(13-12-19(29)14-20(30)15-24(31)33-3)25(17-8-10-18(27)11-9-17)21-6-4-5-7-22(21)26(28)32/h4-13,16,19,29H,14-15H2,1-3H3/b13-12+
InChIKeyCCQUHOJMQVEYAP-OUKQBFOZSA-N
XLogP4.28
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?
The IUPAC name of methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate (CID 19003815) is methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate.
What is the SMILES notation for methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?
The canonical SMILES for methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate is COC(=O)CC(=O)CC(O)/C=C/c1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C.
What is the InChIKey of methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?
The InChIKey is CCQUHOJMQVEYAP-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-16(2)28-23(13-12-19(29)14-20(30)15-24(31)33-3)25(17-8-10-18(27)11-9-17)21-6-4-5-7-22(21)26(28)32/h4-13,16,19,29H,14-15H2,1-3H3/b13-12+.
What are the key properties of methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate?
methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate has a molecular weight of 451.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate is sourced from PubChem (CID 19003815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).