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

C23H22FN3O6S — CID 58955002

IUPAC8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c(C)ccc(F)c4C3C(=O)NO)cn2)cc1
InChIInChI=1S/C23H22FN3O6S/c1-14-3-9-19(24)21-18(14)11-12-27(22(21)23(28)26-29)34(30,31)17-8-10-20(25-13-17)33-16-6-4-15(32-2)5-7-16/h3-10,13,22,29H,11-12H2,1-2H3,(H,26,28)
InChIKeyKZRSFSDZFKGQRI-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.12
Rot. Bonds6

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

8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 58955002) has the molecular formula C23H22FN3O6S and a molecular weight of 487.51 g/mol. Its IUPAC name is 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID58955002
Molecular FormulaC23H22FN3O6S
Molecular Weight487.51 g/mol
Exact Mass487.12
IUPAC Name8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c(C)ccc(F)c4C3C(=O)NO)cn2)cc1
InChIInChI=1S/C23H22FN3O6S/c1-14-3-9-19(24)21-18(14)11-12-27(22(21)23(28)26-29)34(30,31)17-8-10-20(25-13-17)33-16-6-4-15(32-2)5-7-16/h3-10,13,22,29H,11-12H2,1-2H3,(H,26,28)
InChIKeyKZRSFSDZFKGQRI-UHFFFAOYSA-N
XLogP3.12
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 58955002) is 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is COc1ccc(Oc2ccc(S(=O)(=O)N3CCc4c(C)ccc(F)c4C3C(=O)NO)cn2)cc1.
What is the InChIKey of 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is KZRSFSDZFKGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O6S/c1-14-3-9-19(24)21-18(14)11-12-27(22(21)23(28)26-29)34(30,31)17-8-10-20(25-13-17)33-16-6-4-15(32-2)5-7-16/h3-10,13,22,29H,11-12H2,1-2H3,(H,26,28).
What are the key properties of 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-hydroxy-2-[[6-(4-methoxyphenoxy)-3-pyridinyl]sulfonyl]-5-methyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 58955002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).