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

C25H24FNO5 — CID 23126610

IUPAC[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)CC(O)CC(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C
InChIInChI=1S/C25H24FNO5/c1-4-18(28)13-19(29)14-22(30)32-25-23(16-9-11-17(26)12-10-16)20-7-5-6-8-21(20)24(31)27(25)15(2)3/h4-12,15,19,29H,1,13-14H2,2-3H3
InChIKeyOTZQOMJCOSMOMW-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.19
Rot. Bonds8

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

[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate (PubChem CID 23126610) has the molecular formula C25H24FNO5 and a molecular weight of 437.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate
PubChem CID23126610
Molecular FormulaC25H24FNO5
Molecular Weight437.47 g/mol
Exact Mass437.16
IUPAC Name[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)CC(O)CC(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C
InChIInChI=1S/C25H24FNO5/c1-4-18(28)13-19(29)14-22(30)32-25-23(16-9-11-17(26)12-10-16)20-7-5-6-8-21(20)24(31)27(25)15(2)3/h4-12,15,19,29H,1,13-14H2,2-3H3
InChIKeyOTZQOMJCOSMOMW-UHFFFAOYSA-N
XLogP4.19
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

RP 61969
CID 6443973
RP 62420
CID 6439434
(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
(E)-7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 20063360

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate?
The IUPAC name of [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate (CID 23126610) is [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate.
What is the SMILES notation for [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate?
The canonical SMILES for [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate is C=CC(=O)CC(O)CC(=O)Oc1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C(C)C.
What is the InChIKey of [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate?
The InChIKey is OTZQOMJCOSMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO5/c1-4-18(28)13-19(29)14-22(30)32-25-23(16-9-11-17(26)12-10-16)20-7-5-6-8-21(20)24(31)27(25)15(2)3/h4-12,15,19,29H,1,13-14H2,2-3H3.
What are the key properties of [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate?
[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate has a molecular weight of 437.47 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl] 3-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 23126610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).