3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid

C20H26FN3O5 — CID 154967223

IUPAC3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(CCC(=O)O)cc3F)C[C@@H]2C1
InChIInChI=1S/C20H26FN3O5/c1-20(2,3)29-19(28)22-8-9-23-14(11-22)12-24(18(23)27)16-6-4-13(10-15(16)21)5-7-17(25)26/h4,6,10,14H,5,7-9,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyUYKCUDSWZOPOHY-AWEZNQCLSA-N
MW407.44 g/mol
LogP2.70
Rot. Bonds4

About 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid

3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid (PubChem CID 154967223) has the molecular formula C20H26FN3O5 and a molecular weight of 407.44 g/mol. Its IUPAC name is 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
PubChem CID154967223
Molecular FormulaC20H26FN3O5
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(CCC(=O)O)cc3F)C[C@@H]2C1
InChIInChI=1S/C20H26FN3O5/c1-20(2,3)29-19(28)22-8-9-23-14(11-22)12-24(18(23)27)16-6-4-13(10-15(16)21)5-7-17(25)26/h4,6,10,14H,5,7-9,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1
InChIKeyUYKCUDSWZOPOHY-AWEZNQCLSA-N
XLogP2.70
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid (CID 154967223) is 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid is CC(C)(C)OC(=O)N1CCN2C(=O)N(c3ccc(CCC(=O)O)cc3F)C[C@@H]2C1.
What is the InChIKey of 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
The InChIKey is UYKCUDSWZOPOHY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26FN3O5/c1-20(2,3)29-19(28)22-8-9-23-14(11-22)12-24(18(23)27)16-6-4-13(10-15(16)21)5-7-17(25)26/h4,6,10,14H,5,7-9,11-12H2,1-3H3,(H,25,26)/t14-/m0/s1.
What are the key properties of 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid?
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid has a molecular weight of 407.44 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 154967223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).