(7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C18H23FN4O — CID 97458462

IUPAC(7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1ccnc1CN1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H23FN4O/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(10-15(23)11-22)24-16-4-2-3-14(19)9-16/h2-6,9,15,17H,7-8,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyPBQSYVYNGVOIAJ-DOTOQJQBSA-N
MW330.41 g/mol
LogP1.90
Rot. Bonds4

About (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 97458462) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID97458462
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCn1ccnc1CN1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H23FN4O/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(10-15(23)11-22)24-16-4-2-3-14(19)9-16/h2-6,9,15,17H,7-8,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyPBQSYVYNGVOIAJ-DOTOQJQBSA-N
XLogP1.90
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 97458462) is (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cn1ccnc1CN1CCN2C[C@H](Oc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is PBQSYVYNGVOIAJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-21-6-5-20-18(21)13-22-7-8-23-12-17(10-15(23)11-22)24-16-4-2-3-14(19)9-16/h2-6,9,15,17H,7-8,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 330.41 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(3-fluorophenoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 97458462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).