(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C19H23FN2OS — CID 98815809

IUPAC(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(CN2CCN3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)s1
InChIInChI=1S/C19H23FN2OS/c1-14-5-6-19(24-14)13-21-7-8-22-12-18(10-16(22)11-21)23-17-4-2-3-15(20)9-17/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+/m1/s1
InChIKeyMYTKXKSDQRWZNI-AEFFLSMTSA-N
MW346.47 g/mol
LogP3.53
Rot. Bonds4

About (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 98815809) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID98815809
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCc1ccc(CN2CCN3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)s1
InChIInChI=1S/C19H23FN2OS/c1-14-5-6-19(24-14)13-21-7-8-22-12-18(10-16(22)11-21)23-17-4-2-3-15(20)9-17/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+/m1/s1
InChIKeyMYTKXKSDQRWZNI-AEFFLSMTSA-N
XLogP3.53
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylfuran-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98815806
7-(3-fluorophenoxy)-2-(furan-3-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131663400
2-[(5-methylthiophen-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155849898
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 131663990
7-(cyclopropylmethoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155834845
(7R,8aS)-7-(3-fluorophenoxy)-2-pyrimidin-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 98777113
2-[(5-methylthiophen-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
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2-[(5-methylfuran-2-yl)methyl]-7-pyrimidin-5-yloxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
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(7S,8aR)-7-pyrimidin-5-yloxy-2-(thiophen-2-ylmethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
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Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 98815809) is (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is Cc1ccc(CN2CCN3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)s1.
What is the InChIKey of (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is MYTKXKSDQRWZNI-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-14-5-6-19(24-14)13-21-7-8-22-12-18(10-16(22)11-21)23-17-4-2-3-15(20)9-17/h2-6,9,16,18H,7-8,10-13H2,1H3/t16-,18+/m1/s1.
What are the key properties of (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 346.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-7-(3-fluorophenoxy)-2-[(5-methylthiophen-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 98815809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).