(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C30H37F2N3O7S — CID 129217596

IUPAC(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCOCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1F
InChIInChI=1S/C30H37F2N3O7S/c1-30(43(3,38)39,29(37)34-42-25-6-4-5-16-41-25)12-15-35-14-11-21-18-20(7-10-24(21)28(35)36)23-9-8-22(26(31)27(23)32)19-33-13-17-40-2/h7-11,14,18,25,33H,4-6,12-13,15-17,19H2,1-3H3,(H,34,37)/t25?,30-/m1/s1
InChIKeyXUDFVNBWXBJPQI-BRUPJXTFSA-N
MW621.70 g/mol
LogP3.45
Rot. Bonds13

About (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217596) has the molecular formula C30H37F2N3O7S and a molecular weight of 621.70 g/mol. Its IUPAC name is (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID129217596
Molecular FormulaC30H37F2N3O7S
Molecular Weight621.70 g/mol
Exact Mass621.23
IUPAC Name(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCOCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1F
InChIInChI=1S/C30H37F2N3O7S/c1-30(43(3,38)39,29(37)34-42-25-6-4-5-16-41-25)12-15-35-14-11-21-18-20(7-10-24(21)28(35)36)23-9-8-22(26(31)27(23)32)19-33-13-17-40-2/h7-11,14,18,25,33H,4-6,12-13,15-17,19H2,1-3H3,(H,34,37)/t25?,30-/m1/s1
InChIKeyXUDFVNBWXBJPQI-BRUPJXTFSA-N
XLogP3.45
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.70
LogP ≤ 53.45
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-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217596) is (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is COCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1F.
What is the InChIKey of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is XUDFVNBWXBJPQI-BRUPJXTFSA-N. The full InChI is InChI=1S/C30H37F2N3O7S/c1-30(43(3,38)39,29(37)34-42-25-6-4-5-16-41-25)12-15-35-14-11-21-18-20(7-10-24(21)28(35)36)23-9-8-22(26(31)27(23)32)19-33-13-17-40-2/h7-11,14,18,25,33H,4-6,12-13,15-17,19H2,1-3H3,(H,34,37)/t25?,30-/m1/s1.
What are the key properties of (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 621.70 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2,3-difluoro-4-[(2-methoxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).