(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H19FN2O3 — CID 30659374

About (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 30659374) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 30659374
• Molecular Formula: C22H19FN2O3
• Molecular Weight: 378.40 g/mol
• Exact Mass: 378.14
• IUPAC Name: (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: O=C(NCc1ccccc1F)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1
• InChI: InChI=1S/C22H19FN2O3/c23-18-9-4-3-7-16(18)13-24-21(26)19-12-15-6-1-2-8-17(15)14-25(19)22(27)20-10-5-11-28-20/h1-11,19H,12-14H2,(H,24,26)/t19-/m0/s1
• InChIKey: DJYCLZAVGUHZOX-IBGZPJMESA-N
• XLogP: 3.30
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.40
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 30659374) is (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ccccc1F)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1.

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

The InChIKey is DJYCLZAVGUHZOX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19FN2O3/c23-18-9-4-3-7-16(18)13-24-21(26)19-12-15-6-1-2-8-17(15)14-25(19)22(27)20-10-5-11-28-20/h1-11,19H,12-14H2,(H,24,26)/t19-/m0/s1.

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

(3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 378.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2-fluorophenyl)methyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 30659374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).