N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H20F2N2O3 — CID 112763710

About N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 112763710) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 112763710
• Molecular Formula: C23H20F2N2O3
• Molecular Weight: 410.42 g/mol
• Exact Mass: 410.14
• IUPAC Name: N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)c1ccc(F)cc1F
• InChI: InChI=1S/C23H20F2N2O3/c1-14(18-9-8-17(24)12-19(18)25)26-22(28)20-11-15-5-2-3-6-16(15)13-27(20)23(29)21-7-4-10-30-21/h2-10,12,14,20H,11,13H2,1H3,(H,26,28)
• InChIKey: UAZGWMXAXJNQOP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.42
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 112763710) is N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)c1ccc(F)cc1F.

What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is UAZGWMXAXJNQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-14(18-9-8-17(24)12-19(18)25)26-22(28)20-11-15-5-2-3-6-16(15)13-27(20)23(29)21-7-4-10-30-21/h2-10,12,14,20H,11,13H2,1H3,(H,26,28).

What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-difluorophenyl)ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 112763710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).