(3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H24FN5O2 — CID 90348160

About (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 90348160) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 90348160
• Molecular Formula: C24H24FN5O2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: [H]/N=C/C(=C\N)[C@@H]1[C@@H](C(=O)Nc2cc(F)cc(C#N)c2)c2ccccc2C(=O)N1CC(C)C
• InChI: InChI=1S/C24H24FN5O2/c1-14(2)13-30-22(16(11-27)12-28)21(19-5-3-4-6-20(19)24(30)32)23(31)29-18-8-15(10-26)7-17(25)9-18/h3-9,11-12,14,21-22,27H,13,28H2,1-2H3,(H,29,31)/b16-12+,27-11+/t21-,22+/m0/s1
• InChIKey: GXLDHOAFYNQJJS-WCSVAXABSA-N
• XLogP: 3.39
• TPSA: 123.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	3.39
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,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 90348160) is (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is [H]/N=C/C(=C\N)[C@@H]1[C@@H](C(=O)Nc2cc(F)cc(C#N)c2)c2ccccc2C(=O)N1CC(C)C.

What is the InChIKey of (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is GXLDHOAFYNQJJS-WCSVAXABSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-14(2)13-30-22(16(11-27)12-28)21(19-5-3-4-6-20(19)24(30)32)23(31)29-18-8-15(10-26)7-17(25)9-18/h3-9,11-12,14,21-22,27H,13,28H2,1-2H3,(H,29,31)/b16-12+,27-11+/t21-,22+/m0/s1.

What are the key properties of (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 433.49 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-(3-cyano-5-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 90348160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).