8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C21H24FN3O4 — CID 24756790

IUPAC8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCN1CCc2c(-c3cc(F)ccc3OC)cc(C(=O)NO)c(NC(C)=O)c2C1
InChIInChI=1S/C21H24FN3O4/c1-4-25-8-7-14-15(16-9-13(22)5-6-19(16)29-3)10-17(21(27)24-28)20(18(14)11-25)23-12(2)26/h5-6,9-10,28H,4,7-8,11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUCHBVWIFLXMAHF-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.96
Rot. Bonds5

About 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 24756790) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID24756790
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESCCN1CCc2c(-c3cc(F)ccc3OC)cc(C(=O)NO)c(NC(C)=O)c2C1
InChIInChI=1S/C21H24FN3O4/c1-4-25-8-7-14-15(16-9-13(22)5-6-19(16)29-3)10-17(21(27)24-28)20(18(14)11-25)23-12(2)26/h5-6,9-10,28H,4,7-8,11H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyUCHBVWIFLXMAHF-UHFFFAOYSA-N
XLogP2.96
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 24756790) is 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is CCN1CCc2c(-c3cc(F)ccc3OC)cc(C(=O)NO)c(NC(C)=O)c2C1.
What is the InChIKey of 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is UCHBVWIFLXMAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-4-25-8-7-14-15(16-9-13(22)5-6-19(16)29-3)10-17(21(27)24-28)20(18(14)11-25)23-12(2)26/h5-6,9-10,28H,4,7-8,11H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 401.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetamido-2-ethyl-5-(5-fluoro-2-methoxyphenyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 24756790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).