(3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H24FN5O2 — CID 123413165

About (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 123413165) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 123413165
• Molecular Formula: C24H24FN5O2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [H]/N=C/C(/C=N/[H])[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(C)C
• InChI: InChI=1S/C24H24FN5O2/c1-14(2)13-30-22(16(11-27)12-28)21(18-5-3-4-6-19(18)24(30)32)23(31)29-17-7-8-20(25)15(9-17)10-26/h3-9,11-12,14,16,21-22,27-28H,13H2,1-2H3,(H,29,31)/b27-11+,28-12+/t21-,22+/m1/s1
• InChIKey: MVWAZCJUHFBMBX-QCZRCWQDSA-N
• XLogP: 3.82
• TPSA: 120.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 123413165) is (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is [H]/N=C/C(/C=N/[H])[C@H]1[C@H](C(=O)Nc2ccc(F)c(C#N)c2)c2ccccc2C(=O)N1CC(C)C.

What is the InChIKey of (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is MVWAZCJUHFBMBX-QCZRCWQDSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-14(2)13-30-22(16(11-27)12-28)21(18-5-3-4-6-19(18)24(30)32)23(31)29-17-7-8-20(25)15(9-17)10-26/h3-9,11-12,14,16,21-22,27-28H,13H2,1-2H3,(H,29,31)/b27-11+,28-12+/t21-,22+/m1/s1.

What are the key properties of (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-(3-cyano-4-fluorophenyl)-3-(1,3-diiminopropan-2-yl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 123413165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).