2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid

C19H22F2INO4 — CID 129187621

IUPAC2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(C1CCC(F)(F)CC1)C(=O)C2
InChIInChI=1S/C19H22F2INO4/c1-9-12-7-14(24)23(11-3-5-19(20,21)6-4-11)8-13(12)10(2)16(22)15(9)17(25)18(26)27/h11,17,25H,3-8H2,1-2H3,(H,26,27)
InChIKeyCHJJDIAJLFONGN-UHFFFAOYSA-N
MW493.29 g/mol
LogP3.49
Rot. Bonds3

About 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid

2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (PubChem CID 129187621) has the molecular formula C19H22F2INO4 and a molecular weight of 493.29 g/mol. Its IUPAC name is 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
PubChem CID129187621
Molecular FormulaC19H22F2INO4
Molecular Weight493.29 g/mol
Exact Mass493.06
IUPAC Name2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(C1CCC(F)(F)CC1)C(=O)C2
InChIInChI=1S/C19H22F2INO4/c1-9-12-7-14(24)23(11-3-5-19(20,21)6-4-11)8-13(12)10(2)16(22)15(9)17(25)18(26)27/h11,17,25H,3-8H2,1-2H3,(H,26,27)
InChIKeyCHJJDIAJLFONGN-UHFFFAOYSA-N
XLogP3.49
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.29
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (CID 129187621) is 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is Cc1c(I)c(C(O)C(=O)O)c(C)c2c1CN(C1CCC(F)(F)CC1)C(=O)C2.
What is the InChIKey of 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The InChIKey is CHJJDIAJLFONGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2INO4/c1-9-12-7-14(24)23(11-3-5-19(20,21)6-4-11)8-13(12)10(2)16(22)15(9)17(25)18(26)27/h11,17,25H,3-8H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid has a molecular weight of 493.29 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 129187621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).