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

C19H22F2INO4 — CID 129187618

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

(2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (PubChem CID 129187618) has the molecular formula C19H22F2INO4 and a molecular weight of 493.29 g/mol. Its IUPAC name is (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
• PubChem CID: 129187618
• Molecular Formula: C19H22F2INO4
• Molecular Weight: 493.29 g/mol
• Exact Mass: 493.06
• IUPAC Name: (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid
• SMILES: Cc1c(I)c([C@H](O)C(=O)O)c(C)c2c1CN(C1CCC(F)(F)CC1)C(=O)C2
• InChI: 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)/t17-/m0/s1
• InChIKey: CHJJDIAJLFONGN-KRWDZBQOSA-N
• XLogP: 3.49
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.29
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?

The IUPAC name of (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid (CID 129187618) is (2S)-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 (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?

The canonical SMILES for (2S)-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@H](O)C(=O)O)c(C)c2c1CN(C1CCC(F)(F)CC1)C(=O)C2.

What is the InChIKey of (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?

The InChIKey is CHJJDIAJLFONGN-KRWDZBQOSA-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)/t17-/m0/s1.

What are the key properties of (2S)-2-[2-(4,4-difluorocyclohexyl)-7-iodo-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetic acid?

(2S)-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 (2S)-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 129187618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).