(2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C31H40FN3O7S — CID 129217635

IUPAC(2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCCOCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C31H40FN3O7S/c1-4-40-18-14-33-21-22-8-10-25(27(32)19-22)23-9-11-26-24(20-23)12-15-35(29(26)36)16-13-31(2,43(3,38)39)30(37)34-42-28-7-5-6-17-41-28/h8-12,15,19-20,28,33H,4-7,13-14,16-18,21H2,1-3H3,(H,34,37)/t28?,31-/m1/s1
InChIKeyCLVPSNOZORWLTF-VPTMLEGASA-N
MW617.74 g/mol
LogP3.70
Rot. Bonds14

About (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217635) has the molecular formula C31H40FN3O7S and a molecular weight of 617.74 g/mol. Its IUPAC name is (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID129217635
Molecular FormulaC31H40FN3O7S
Molecular Weight617.74 g/mol
Exact Mass617.26
IUPAC Name(2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCCOCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C31H40FN3O7S/c1-4-40-18-14-33-21-22-8-10-25(27(32)19-22)23-9-11-26-24(20-23)12-15-35(29(26)36)16-13-31(2,43(3,38)39)30(37)34-42-28-7-5-6-17-41-28/h8-12,15,19-20,28,33H,4-7,13-14,16-18,21H2,1-3H3,(H,34,37)/t28?,31-/m1/s1
InChIKeyCLVPSNOZORWLTF-VPTMLEGASA-N
XLogP3.70
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.74
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217635) is (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is CCOCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1.
What is the InChIKey of (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is CLVPSNOZORWLTF-VPTMLEGASA-N. The full InChI is InChI=1S/C31H40FN3O7S/c1-4-40-18-14-33-21-22-8-10-25(27(32)19-22)23-9-11-26-24(20-23)12-15-35(29(26)36)16-13-31(2,43(3,38)39)30(37)34-42-28-7-5-6-17-41-28/h8-12,15,19-20,28,33H,4-7,13-14,16-18,21H2,1-3H3,(H,34,37)/t28?,31-/m1/s1.
What are the key properties of (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 617.74 g/mol, XLogP of 3.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[4-[(2-ethoxyethylamino)methyl]-2-fluorophenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).