2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

C23H19FN2O3S — CID 72680002

IUPAC2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1cccs1)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H19FN2O3S/c24-19-7-5-16(6-8-19)21(13-20-2-1-11-30-20)23(28)26-10-9-15-3-4-17(22(27)25-29)12-18(15)14-26/h1-8,11-13,29H,9-10,14H2,(H,25,27)
InChIKeyOLWHTXKVELVHRO-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.13
Rot. Bonds4

About 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 72680002) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID72680002
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1cccs1)c1ccc(F)cc1)CC2
InChIInChI=1S/C23H19FN2O3S/c24-19-7-5-16(6-8-19)21(13-20-2-1-11-30-20)23(28)26-10-9-15-3-4-17(22(27)25-29)12-18(15)14-26/h1-8,11-13,29H,9-10,14H2,(H,25,27)
InChIKeyOLWHTXKVELVHRO-UHFFFAOYSA-N
XLogP4.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 72680002) is 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1cccs1)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is OLWHTXKVELVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c24-19-7-5-16(6-8-19)21(13-20-2-1-11-30-20)23(28)26-10-9-15-3-4-17(22(27)25-29)12-18(15)14-26/h1-8,11-13,29H,9-10,14H2,(H,25,27).
What are the key properties of 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-3-thiophen-2-ylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 72680002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).