2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one

C30H38FN3O4Si — CID 23873987

About 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one

2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (PubChem CID 23873987) has the molecular formula C30H38FN3O4Si and a molecular weight of 551.74 g/mol. Its IUPAC name is 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
• PubChem CID: 23873987
• Molecular Formula: C30H38FN3O4Si
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@H]1CCc1cccc(-n2ncc3ccccc3c2=O)c1
• InChI: InChI=1S/C30H38FN3O4Si/c1-20-26(38-27(29(20)39(2,3)31)17-28(36)33-15-7-11-24(33)19-35)14-13-21-8-6-10-23(16-21)34-30(37)25-12-5-4-9-22(25)18-32-34/h4-6,8-10,12,16,18,20,24,26-27,29,35H,7,11,13-15,17,19H2,1-3H3/t20-,24+,26+,27-,29+/m1/s1
• InChIKey: IAWKQGYODCQBTE-KDOOFGRCSA-N
• XLogP: 4.64
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

The IUPAC name of 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (CID 23873987) is 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

What is the SMILES notation for 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

The canonical SMILES for 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is C[C@H]1[C@H]([Si](C)(C)F)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@H]1CCc1cccc(-n2ncc3ccccc3c2=O)c1.

What is the InChIKey of 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

The InChIKey is IAWKQGYODCQBTE-KDOOFGRCSA-N. The full InChI is InChI=1S/C30H38FN3O4Si/c1-20-26(38-27(29(20)39(2,3)31)17-28(36)33-15-7-11-24(33)19-35)14-13-21-8-6-10-23(16-21)34-30(37)25-12-5-4-9-22(25)18-32-34/h4-6,8-10,12,16,18,20,24,26-27,29,35H,7,11,13-15,17,19H2,1-3H3/t20-,24+,26+,27-,29+/m1/s1.

What are the key properties of 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one has a molecular weight of 551.74 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(2S,3R,4S,5R)-4-[fluoro(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23873987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).