3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide

C23H21FN4O2 — CID 170002436

About 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide

3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide (PubChem CID 170002436) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide
• PubChem CID: 170002436
• Molecular Formula: C23H21FN4O2
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.16
• IUPAC Name: 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide
• SMILES: C=CC(=O)N1CCc2c(cccc2C2=C(F)C=C(C(N)=O)C3NC(C)=C(C#N)C23)C1
• InChI: InChI=1S/C23H21FN4O2/c1-3-19(29)28-8-7-14-13(11-28)5-4-6-15(14)20-18(24)9-16(23(26)30)22-21(20)17(10-25)12(2)27-22/h3-6,9,21-22,27H,1,7-8,11H2,2H3,(H2,26,30)
• InChIKey: WELZBOSYZAFGFD-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 99.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide?

The IUPAC name of 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide (CID 170002436) is 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide.

What is the SMILES notation for 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide?

The canonical SMILES for 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide is C=CC(=O)N1CCc2c(cccc2C2=C(F)C=C(C(N)=O)C3NC(C)=C(C#N)C23)C1.

What is the InChIKey of 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide?

The InChIKey is WELZBOSYZAFGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c1-3-19(29)28-8-7-14-13(11-28)5-4-6-15(14)20-18(24)9-16(23(26)30)22-21(20)17(10-25)12(2)27-22/h3-6,9,21-22,27H,1,7-8,11H2,2H3,(H2,26,30).

What are the key properties of 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide?

3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-5-fluoro-2-methyl-4-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-5-yl)-3a,7a-dihydro-1H-indole-7-carboxamide is sourced from PubChem (CID 170002436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).