[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium

C27H35FN3O6S+ — CID 163752834

IUPAC[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
SMILESCOCCCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)N[OH2+])S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C27H34FN3O6S/c1-27(26(33)29-34,38(4,35)36)11-14-31-13-10-21-17-20(7-9-23(21)25(31)32)22-8-6-19(16-24(22)28)18-30(2)12-5-15-37-3/h6-10,13,16-17,34H,5,11-12,14-15,18H2,1-4H3,(H,29,33)/p+1/t27-/m1/s1
InChIKeyLRNGUTFTMMHLAC-HHHXNRCGSA-O
MW548.66 g/mol
LogP2.23
Rot. Bonds12

About [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium

[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium (PubChem CID 163752834) has the molecular formula C27H35FN3O6S+ and a molecular weight of 548.66 g/mol. Its IUPAC name is [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium.

Molecular Properties

Compound Name[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
PubChem CID163752834
Molecular FormulaC27H35FN3O6S+
Molecular Weight548.66 g/mol
Exact Mass548.22
IUPAC Name[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
SMILESCOCCCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)N[OH2+])S(C)(=O)=O)ccc3c2)c(F)c1
InChIInChI=1S/C27H34FN3O6S/c1-27(26(33)29-34,38(4,35)36)11-14-31-13-10-21-17-20(7-9-23(21)25(31)32)22-8-6-19(16-24(22)28)18-30(2)12-5-15-37-3/h6-10,13,16-17,34H,5,11-12,14-15,18H2,1-4H3,(H,29,33)/p+1/t27-/m1/s1
InChIKeyLRNGUTFTMMHLAC-HHHXNRCGSA-O
XLogP2.23
TPSA120.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
The IUPAC name of [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium (CID 163752834) is [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium.
What is the SMILES notation for [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
The canonical SMILES for [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium is COCCCN(C)Cc1ccc(-c2ccc3c(=O)n(CC[C@](C)(C(=O)N[OH2+])S(C)(=O)=O)ccc3c2)c(F)c1.
What is the InChIKey of [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
The InChIKey is LRNGUTFTMMHLAC-HHHXNRCGSA-O. The full InChI is InChI=1S/C27H34FN3O6S/c1-27(26(33)29-34,38(4,35)36)11-14-31-13-10-21-17-20(7-9-23(21)25(31)32)22-8-6-19(16-24(22)28)18-30(2)12-5-15-37-3/h6-10,13,16-17,34H,5,11-12,14-15,18H2,1-4H3,(H,29,33)/p+1/t27-/m1/s1.
What are the key properties of [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium?
[[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium has a molecular weight of 548.66 g/mol, XLogP of 2.23, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-4-[6-[2-fluoro-4-[[3-methoxypropyl(methyl)amino]methyl]phenyl]-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium is sourced from PubChem (CID 163752834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).