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

C19H22F2INO4 — CID 129187847

IUPAC(2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCc1c(I)c([C@H](O)C(=O)O)c(C)c2c1CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C19H22F2INO4/c1-9-12-6-14(24)23(11-4-3-5-19(20,21)7-11)8-13(12)10(2)16(22)15(9)17(25)18(26)27/h11,17,25H,3-8H2,1-2H3,(H,26,27)/t11?,17-/m0/s1
InChIKeyASGPKYDHRGZRMZ-KLLZUTDZSA-N
MW493.29 g/mol
LogP3.49
Rot. Bonds3

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

(2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (PubChem CID 129187847) has the molecular formula C19H22F2INO4 and a molecular weight of 493.29 g/mol. Its IUPAC name is (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
PubChem CID129187847
Molecular FormulaC19H22F2INO4
Molecular Weight493.29 g/mol
Exact Mass493.06
IUPAC Name(2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
SMILESCc1c(I)c([C@H](O)C(=O)O)c(C)c2c1CN(C1CCCC(F)(F)C1)C(=O)C2
InChIInChI=1S/C19H22F2INO4/c1-9-12-6-14(24)23(11-4-3-5-19(20,21)7-11)8-13(12)10(2)16(22)15(9)17(25)18(26)27/h11,17,25H,3-8H2,1-2H3,(H,26,27)/t11?,17-/m0/s1
InChIKeyASGPKYDHRGZRMZ-KLLZUTDZSA-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 (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The IUPAC name of (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (CID 129187847) is (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.
What is the SMILES notation for (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The canonical SMILES for (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is Cc1c(I)c([C@H](O)C(=O)O)c(C)c2c1CN(C1CCCC(F)(F)C1)C(=O)C2.
What is the InChIKey of (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
The InChIKey is ASGPKYDHRGZRMZ-KLLZUTDZSA-N. The full InChI is InChI=1S/C19H22F2INO4/c1-9-12-6-14(24)23(11-4-3-5-19(20,21)7-11)8-13(12)10(2)16(22)15(9)17(25)18(26)27/h11,17,25H,3-8H2,1-2H3,(H,26,27)/t11?,17-/m0/s1.
What are the key properties of (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?
(2S)-2-[2-(3,3-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 (2S)-2-[2-(3,3-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 129187847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).