(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C23H22FN3O5S — CID 58955057

IUPAC(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)[C@H]2C(=O)NO
InChIInChI=1S/C23H22FN3O5S/c1-2-15-8-10-19(24)21-18(15)12-13-27(22(21)23(28)26-29)33(30,31)17-9-11-20(25-14-17)32-16-6-4-3-5-7-16/h3-11,14,22,29H,2,12-13H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyZYRQPUVSZANJLS-JOCHJYFZSA-N
MW471.51 g/mol
LogP3.37
Rot. Bonds6

About (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 58955057) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID58955057
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)[C@H]2C(=O)NO
InChIInChI=1S/C23H22FN3O5S/c1-2-15-8-10-19(24)21-18(15)12-13-27(22(21)23(28)26-29)33(30,31)17-9-11-20(25-14-17)32-16-6-4-3-5-7-16/h3-11,14,22,29H,2,12-13H2,1H3,(H,26,28)/t22-/m1/s1
InChIKeyZYRQPUVSZANJLS-JOCHJYFZSA-N
XLogP3.37
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-(4-ethylphenoxy)-3-pyridinyl]sulfonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 143162066
2-[4-(4-chlorophenyl)phenyl]sulfonyl-5-ethyl-8-fluoro-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955018
(1R)-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955005
[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
CID 87794286
8-fluoro-2-[4-(4-fluorophenoxy)phenyl]sulfonyl-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58955086
2-[(6-chloro-3-pyridinyl)sulfonyl]-5-fluoro-8-methyl-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 87788988
5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-2-(2-ethylphenyl)-N-hydroxy-3-oxo-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 139996681
5-[4-[(2,4-dichlorophenyl)methoxy]phenyl]sulfonyl-N-hydroxy-3-oxo-2-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10483520
2-benzyl-N-hydroxy-3-oxo-5-(3-phenoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-4-carboxamide
CID 10006894
(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 176885295
N-ethyl-1-(6-phenoxypyridine-3-carbonyl)piperidine-4-carboxamide
CID 87016013
(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 176885291

Frequently Asked Questions

What is the IUPAC name of (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 58955057) is (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)[C@H]2C(=O)NO.
What is the InChIKey of (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is ZYRQPUVSZANJLS-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-2-15-8-10-19(24)21-18(15)12-13-27(22(21)23(28)26-29)33(30,31)17-9-11-20(25-14-17)32-16-6-4-3-5-7-16/h3-11,14,22,29H,2,12-13H2,1H3,(H,26,28)/t22-/m1/s1.
What are the key properties of (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-ethyl-8-fluoro-N-hydroxy-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 58955057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).