N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H26FN3O2 — CID 55738887

About N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55738887) has the molecular formula C23H26FN3O2 and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55738887
• Molecular Formula: C23H26FN3O2
• Molecular Weight: 395.48 g/mol
• Exact Mass: 395.20
• IUPAC Name: N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: C=CCNC(=O)CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1
• InChI: InChI=1S/C23H26FN3O2/c1-2-12-25-22(28)16-27-15-19-6-4-3-5-18(19)14-21(27)23(29)26-13-11-17-7-9-20(24)10-8-17/h2-10,21H,1,11-16H2,(H,25,28)(H,26,29)
• InChIKey: JIQBAVREQONJTA-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.48
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55738887) is N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=CCNC(=O)CN1Cc2ccccc2CC1C(=O)NCCc1ccc(F)cc1.

What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is JIQBAVREQONJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2/c1-2-12-25-22(28)16-27-15-19-6-4-3-5-18(19)14-21(27)23(29)26-13-11-17-7-9-20(24)10-8-17/h2-10,21H,1,11-16H2,(H,25,28)(H,26,29).

What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)ethyl]-2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55738887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).