2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

C23H22FN3O3 — CID 72697054

IUPAC2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
SMILESO=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)c1ccccc1
InChIInChI=1S/C23H22FN3O3/c24-18-8-4-7-16(9-18)17-10-21-23(30)25-12-19(27(21)13-17)11-22(29)26-20(14-28)15-5-2-1-3-6-15/h1-10,13,19-20,28H,11-12,14H2,(H,25,30)(H,26,29)/t19-,20+/m0/s1
InChIKeyRCYKJOARDMHTPJ-VQTJNVASSA-N
MW407.45 g/mol
LogP2.82
Rot. Bonds6

About 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide (PubChem CID 72697054) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
PubChem CID72697054
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
SMILESO=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)c1ccccc1
InChIInChI=1S/C23H22FN3O3/c24-18-8-4-7-16(9-18)17-10-21-23(30)25-12-19(27(21)13-17)11-22(29)26-20(14-28)15-5-2-1-3-6-15/h1-10,13,19-20,28H,11-12,14H2,(H,25,30)(H,26,29)/t19-,20+/m0/s1
InChIKeyRCYKJOARDMHTPJ-VQTJNVASSA-N
XLogP2.82
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide?
The IUPAC name of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide (CID 72697054) is 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide?
The canonical SMILES for 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide is O=C(C[C@H]1CNC(=O)c2cc(-c3cccc(F)c3)cn21)N[C@H](CO)c1ccccc1.
What is the InChIKey of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide?
The InChIKey is RCYKJOARDMHTPJ-VQTJNVASSA-N. The full InChI is InChI=1S/C23H22FN3O3/c24-18-8-4-7-16(9-18)17-10-21-23(30)25-12-19(27(21)13-17)11-22(29)26-20(14-28)15-5-2-1-3-6-15/h1-10,13,19-20,28H,11-12,14H2,(H,25,30)(H,26,29)/t19-,20+/m0/s1.
What are the key properties of 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide?
2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-(3-fluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide is sourced from PubChem (CID 72697054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).