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

C26H26FNO5 — CID 54136479

IUPACmethyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate
SMILESCOC(=O)C[C@H](O)CC(=O)C=Cc1c(-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/h4-13,16,20,30H,14-15H2,1-3H3/t20-/m1/s1
InChIKeyNYBHMFIYDSUSQF-HXUWFJFHSA-N
MW451.49 g/mol
LogP4.28
Rot. Bonds8

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

methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate (PubChem CID 54136479) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate
PubChem CID54136479
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Namemethyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate
SMILESCOC(=O)C[C@H](O)CC(=O)C=Cc1c(-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/h4-13,16,20,30H,14-15H2,1-3H3/t20-/m1/s1
InChIKeyNYBHMFIYDSUSQF-HXUWFJFHSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Related Compounds

RP 61969
CID 6443973
RP 62420
CID 6439434
(2R*,4S*)-1-[(2'-fluorobiphenyl-2-yl)carbonyl]-4-hydroxypiperidine-2-carboxylic acid
CID 133132888
(3R,5S)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 132340
4-(4-fluorophenyl)-3-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-2-propan-2-ylisoquinolin-1-one
CID 195455
methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 19003811
methyl (E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 19003815
(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-hydroxypent-4-enoic acid
CID 19778138
(E)-7-[3-(4-fluorophenyl)-1-oxo-2-(2-phenylethyl)isoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19778159
(E)-7-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19778174
(E)-5-[3-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-4-yl]-3-oxopent-4-enoic acid
CID 19778188
(E)-3,5-dihydroxy-7-[4-(4-fluorophenyl)-2-isopropyl-1-oxo-1,2-dihydroisoquinolin-3-yl]hept-6-enoic acid
CID 20063332

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate?
The IUPAC name of methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate (CID 54136479) is methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate.
What is the SMILES notation for methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate?
The canonical SMILES for methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate is COC(=O)C[C@H](O)CC(=O)C=Cc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C.
What is the InChIKey of methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate?
The InChIKey is NYBHMFIYDSUSQF-HXUWFJFHSA-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/h4-13,16,20,30H,14-15H2,1-3H3/t20-/m1/s1.
What are the key properties of methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate?
methyl (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-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 (3R)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-3-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 54136479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).