(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride

C14H18ClFN2O — CID 86680468

IUPAC(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride
SMILESCl.O=C1C(Cc2cccc(F)c2)C[C@H]2CNCCN12
InChIInChI=1S/C14H17FN2O.ClH/c15-12-3-1-2-10(7-12)6-11-8-13-9-16-4-5-17(13)14(11)18;/h1-3,7,11,13,16H,4-6,8-9H2;1H/t11?,13-;/m0./s1
InChIKeyFSZSXEHXDMLUFM-IYWIJXFJSA-N
MW284.76 g/mol
LogP1.61
Rot. Bonds2

About (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride

(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride (PubChem CID 86680468) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Name(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride
PubChem CID86680468
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride
SMILESCl.O=C1C(Cc2cccc(F)c2)C[C@H]2CNCCN12
InChIInChI=1S/C14H17FN2O.ClH/c15-12-3-1-2-10(7-12)6-11-8-13-9-16-4-5-17(13)14(11)18;/h1-3,7,11,13,16H,4-6,8-9H2;1H/t11?,13-;/m0./s1
InChIKeyFSZSXEHXDMLUFM-IYWIJXFJSA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
The IUPAC name of (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride (CID 86680468) is (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride.
What is the SMILES notation for (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
The canonical SMILES for (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride is Cl.O=C1C(Cc2cccc(F)c2)C[C@H]2CNCCN12.
What is the InChIKey of (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
The InChIKey is FSZSXEHXDMLUFM-IYWIJXFJSA-N. The full InChI is InChI=1S/C14H17FN2O.ClH/c15-12-3-1-2-10(7-12)6-11-8-13-9-16-4-5-17(13)14(11)18;/h1-3,7,11,13,16H,4-6,8-9H2;1H/t11?,13-;/m0./s1.
What are the key properties of (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride has a molecular weight of 284.76 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 86680468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).