prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate

C25H27FN2O5 — CID 165083989

About prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate

prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate (PubChem CID 165083989) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate.

Molecular Properties

• Compound Name: prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
• PubChem CID: 165083989
• Molecular Formula: C25H27FN2O5
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.19
• IUPAC Name: prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate
• SMILES: C=CCOC(=O)C[C@H](CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF
• InChI: InChI=1S/C25H27FN2O5/c1-4-11-32-23(31)13-18(21(29)15-26)12-22(30)25(16(2)3)14-20(28-33-25)24-19-8-6-5-7-17(19)9-10-27-24/h4-10,16,18H,1,11-15H2,2-3H3/t18-,25+/m0/s1
• InChIKey: VOWPWSNMEJTIPI-AVRWGWEMSA-N
• XLogP: 3.99
• TPSA: 94.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?

The IUPAC name of prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate (CID 165083989) is prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate.

What is the SMILES notation for prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?

The canonical SMILES for prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate is C=CCOC(=O)C[C@H](CC(=O)[C@]1(C(C)C)CC(c2nccc3ccccc23)=NO1)C(=O)CF.

What is the InChIKey of prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?

The InChIKey is VOWPWSNMEJTIPI-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-4-11-32-23(31)13-18(21(29)15-26)12-22(30)25(16(2)3)14-20(28-33-25)24-19-8-6-5-7-17(19)9-10-27-24/h4-10,16,18H,1,11-15H2,2-3H3/t18-,25+/m0/s1.

What are the key properties of prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate?

prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate has a molecular weight of 454.50 g/mol, XLogP of 3.99, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (3S)-5-fluoro-3-[2-[(5R)-3-isoquinolin-1-yl-5-propan-2-yl-4H-1,2-oxazol-5-yl]-2-oxoethyl]-4-oxopentanoate is sourced from PubChem (CID 165083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).