2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide

C21H18FN5O2 — CID 170542173

About 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide

2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide (PubChem CID 170542173) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide
• PubChem CID: 170542173
• Molecular Formula: C21H18FN5O2
• Molecular Weight: 391.41 g/mol
• Exact Mass: 391.14
• IUPAC Name: 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide
• SMILES: [C-]#[N+]c1cnc(NC(=O)CN2C[C@@]3(C[C@H]3F)c3cc(C4CC4)ccc3C2=O)nc1
• InChI: InChI=1S/C21H18FN5O2/c1-23-14-8-24-20(25-9-14)26-18(28)10-27-11-21(7-17(21)22)16-6-13(12-2-3-12)4-5-15(16)19(27)29/h4-6,8-9,12,17H,2-3,7,10-11H2,(H,24,25,26,28)/t17-,21+/m1/s1
• InChIKey: POXXVFMTJQFNRX-UTKZUKDTSA-N
• XLogP: 2.98
• TPSA: 79.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.41
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide?

The IUPAC name of 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide (CID 170542173) is 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide.

What is the SMILES notation for 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide?

The canonical SMILES for 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide is [C-]#[N+]c1cnc(NC(=O)CN2C[C@@]3(C[C@H]3F)c3cc(C4CC4)ccc3C2=O)nc1.

What is the InChIKey of 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide?

The InChIKey is POXXVFMTJQFNRX-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-23-14-8-24-20(25-9-14)26-18(28)10-27-11-21(7-17(21)22)16-6-13(12-2-3-12)4-5-15(16)19(27)29/h4-6,8-9,12,17H,2-3,7,10-11H2,(H,24,25,26,28)/t17-,21+/m1/s1.

What are the key properties of 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide?

2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide has a molecular weight of 391.41 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2'R,4R)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(5-isocyanopyrimidin-2-yl)acetamide is sourced from PubChem (CID 170542173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).