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

C22H20FN3O5S — CID 58954991

IUPAC8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)NO
InChIInChI=1S/C22H20FN3O5S/c1-14-7-9-18(23)20-17(14)11-12-26(21(20)22(27)25-28)32(29,30)16-8-10-19(24-13-16)31-15-5-3-2-4-6-15/h2-10,13,21,28H,11-12H2,1H3,(H,25,27)
InChIKeyQYRZSOGBUYWKCV-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.11
Rot. Bonds5

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

8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 58954991) has the molecular formula C22H20FN3O5S and a molecular weight of 457.48 g/mol. Its IUPAC name is 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID58954991
Molecular FormulaC22H20FN3O5S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)NO
InChIInChI=1S/C22H20FN3O5S/c1-14-7-9-18(23)20-17(14)11-12-26(21(20)22(27)25-28)32(29,30)16-8-10-19(24-13-16)31-15-5-3-2-4-6-15/h2-10,13,21,28H,11-12H2,1H3,(H,25,27)
InChIKeyQYRZSOGBUYWKCV-UHFFFAOYSA-N
XLogP3.11
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 58954991) is 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is Cc1ccc(F)c2c1CCN(S(=O)(=O)c1ccc(Oc3ccccc3)nc1)C2C(=O)NO.
What is the InChIKey of 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QYRZSOGBUYWKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O5S/c1-14-7-9-18(23)20-17(14)11-12-26(21(20)22(27)25-28)32(29,30)16-8-10-19(24-13-16)31-15-5-3-2-4-6-15/h2-10,13,21,28H,11-12H2,1H3,(H,25,27).
What are the key properties of 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 457.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-hydroxy-5-methyl-2-[(6-phenoxy-3-pyridinyl)sulfonyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 58954991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).