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

C25H21FN2O3 — CID 72680244

IUPAC2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1cccc(F)c1)c1ccccc1)CC2
InChIInChI=1S/C25H21FN2O3/c26-22-8-4-5-17(13-22)14-23(19-6-2-1-3-7-19)25(30)28-12-11-18-9-10-20(24(29)27-31)15-21(18)16-28/h1-10,13-15,31H,11-12,16H2,(H,27,29)
InChIKeyUUWOPNVCUFKQCC-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.07
Rot. Bonds4

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

2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 72680244) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
PubChem CID72680244
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
SMILESO=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1cccc(F)c1)c1ccccc1)CC2
InChIInChI=1S/C25H21FN2O3/c26-22-8-4-5-17(13-22)14-23(19-6-2-1-3-7-19)25(30)28-12-11-18-9-10-20(24(29)27-31)15-21(18)16-28/h1-10,13-15,31H,11-12,16H2,(H,27,29)
InChIKeyUUWOPNVCUFKQCC-UHFFFAOYSA-N
XLogP4.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The IUPAC name of 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 72680244) is 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is O=C(NO)c1ccc2c(c1)CN(C(=O)C(=Cc1cccc(F)c1)c1ccccc1)CC2.
What is the InChIKey of 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
The InChIKey is UUWOPNVCUFKQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-22-8-4-5-17(13-22)14-23(19-6-2-1-3-7-19)25(30)28-12-11-18-9-10-20(24(29)27-31)15-21(18)16-28/h1-10,13-15,31H,11-12,16H2,(H,27,29).
What are the key properties of 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide?
2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-2-phenylprop-2-enoyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 72680244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).