N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide

C23H18FN3O5S — CID 57389418

IUPACN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide
SMILESO=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O5S/c24-14-5-3-13(4-6-14)12-25-21(29)20-17-8-7-15(10-18(17)22(30)27(32)23(20)31)26-19(28)11-16-2-1-9-33-16/h1-10,20,32H,11-12H2,(H,25,29)(H,26,28)
InChIKeyFETODTDMXFLGOD-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.84
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide

N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide (PubChem CID 57389418) has the molecular formula C23H18FN3O5S and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide
PubChem CID57389418
Molecular FormulaC23H18FN3O5S
Molecular Weight467.48 g/mol
Exact Mass467.10
IUPAC NameN-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide
SMILESO=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H18FN3O5S/c24-14-5-3-13(4-6-14)12-25-21(29)20-17-8-7-15(10-18(17)22(30)27(32)23(20)31)26-19(28)11-16-2-1-9-33-16/h1-10,20,32H,11-12H2,(H,25,29)(H,26,28)
InChIKeyFETODTDMXFLGOD-UHFFFAOYSA-N
XLogP2.84
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide (CID 57389418) is N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide is O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide?
The InChIKey is FETODTDMXFLGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O5S/c24-14-5-3-13(4-6-14)12-25-21(29)20-17-8-7-15(10-18(17)22(30)27(32)23(20)31)26-19(28)11-16-2-1-9-33-16/h1-10,20,32H,11-12H2,(H,25,29)(H,26,28).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 57389418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).