ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H29FINO4 — CID 129194773

IUPACethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C25H29FINO4/c1-7-31-24(30)23(32-25(4,5)6)21-14(2)18-12-20(29)28(13-19(18)15(3)22(21)27)17-10-8-9-16(26)11-17/h8-11,23H,7,12-13H2,1-6H3/t23-/m0/s1
InChIKeyPVVQLJYAJDSUAH-QHCPKHFHSA-N
MW553.41 g/mol
LogP5.56
Rot. Bonds5

About ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 129194773) has the molecular formula C25H29FINO4 and a molecular weight of 553.41 g/mol. Its IUPAC name is ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID129194773
Molecular FormulaC25H29FINO4
Molecular Weight553.41 g/mol
Exact Mass553.11
IUPAC Nameethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(c1cccc(F)c1)C(=O)C2
InChIInChI=1S/C25H29FINO4/c1-7-31-24(30)23(32-25(4,5)6)21-14(2)18-12-20(29)28(13-19(18)15(3)22(21)27)17-10-8-9-16(26)11-17/h8-11,23H,7,12-13H2,1-6H3/t23-/m0/s1
InChIKeyPVVQLJYAJDSUAH-QHCPKHFHSA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.41
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 129194773) is ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1I)CN(c1cccc(F)c1)C(=O)C2.
What is the InChIKey of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is PVVQLJYAJDSUAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29FINO4/c1-7-31-24(30)23(32-25(4,5)6)21-14(2)18-12-20(29)28(13-19(18)15(3)22(21)27)17-10-8-9-16(26)11-17/h8-11,23H,7,12-13H2,1-6H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 553.41 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2-(3-fluorophenyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 129194773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).