2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C18H22FN3O — CID 72856282

IUPAC2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(N1CC=C(c2ccc(F)cc2)CC1)C12CNCC1CNC2
InChIInChI=1S/C18H22FN3O/c19-16-3-1-13(2-4-16)14-5-7-22(8-6-14)17(23)18-11-20-9-15(18)10-21-12-18/h1-5,15,20-21H,6-12H2
InChIKeyHDNMQRJPOZGATD-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.25
Rot. Bonds2

About 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 72856282) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Name2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID72856282
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESO=C(N1CC=C(c2ccc(F)cc2)CC1)C12CNCC1CNC2
InChIInChI=1S/C18H22FN3O/c19-16-3-1-13(2-4-16)14-5-7-22(8-6-14)17(23)18-11-20-9-15(18)10-21-12-18/h1-5,15,20-21H,6-12H2
InChIKeyHDNMQRJPOZGATD-UHFFFAOYSA-N
XLogP1.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 72856282) is 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is O=C(N1CC=C(c2ccc(F)cc2)CC1)C12CNCC1CNC2.
What is the InChIKey of 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is HDNMQRJPOZGATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c19-16-3-1-13(2-4-16)14-5-7-22(8-6-14)17(23)18-11-20-9-15(18)10-21-12-18/h1-5,15,20-21H,6-12H2.
What are the key properties of 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 315.39 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 72856282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).