(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

C32H42FN3O7S — CID 129217524

IUPAC(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(C)OCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C32H42FN3O7S/c1-22(2)41-18-14-34-21-23-8-10-26(28(33)19-23)24-9-11-27-25(20-24)12-15-36(30(27)37)16-13-32(3,44(4,39)40)31(38)35-43-29-7-5-6-17-42-29/h8-12,15,19-20,22,29,34H,5-7,13-14,16-18,21H2,1-4H3,(H,35,38)/t29?,32-/m1/s1
InChIKeyFYZRTDQGJOENJO-CUPMVOCTSA-N
MW631.77 g/mol
LogP4.09
Rot. Bonds14

About (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide

(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (PubChem CID 129217524) has the molecular formula C32H42FN3O7S and a molecular weight of 631.77 g/mol. Its IUPAC name is (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
PubChem CID129217524
Molecular FormulaC32H42FN3O7S
Molecular Weight631.77 g/mol
Exact Mass631.27
IUPAC Name(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
SMILESCC(C)OCCNCc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)NOC4CCCCO4)S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C32H42FN3O7S/c1-22(2)41-18-14-34-21-23-8-10-26(28(33)19-23)24-9-11-27-25(20-24)12-15-36(30(27)37)16-13-32(3,44(4,39)40)31(38)35-43-29-7-5-6-17-42-29/h8-12,15,19-20,22,29,34H,5-7,13-14,16-18,21H2,1-4H3,(H,35,38)/t29?,32-/m1/s1
InChIKeyFYZRTDQGJOENJO-CUPMVOCTSA-N
XLogP4.09
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.77
LogP ≤ 54.09
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-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The IUPAC name of (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide (CID 129217524) is (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)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-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is CC(C)OCCNCc1ccc(-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-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
The InChIKey is FYZRTDQGJOENJO-CUPMVOCTSA-N. The full InChI is InChI=1S/C32H42FN3O7S/c1-22(2)41-18-14-34-21-23-8-10-26(28(33)19-23)24-9-11-27-25(20-24)12-15-36(30(27)37)16-13-32(3,44(4,39)40)31(38)35-43-29-7-5-6-17-42-29/h8-12,15,19-20,22,29,34H,5-7,13-14,16-18,21H2,1-4H3,(H,35,38)/t29?,32-/m1/s1.
What are the key properties of (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide?
(2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide has a molecular weight of 631.77 g/mol, XLogP of 4.09, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-fluoro-4-[(2-propan-2-yloxyethylamino)methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 129217524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).