(5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium

C20H24FN4O+ — CID 123206849

IUPAC(5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium
SMILESO=[N+](Nc1cccc(F)c1)N1CC2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C20H24FN4O/c21-19-7-4-8-20(11-19)22-25(26)24-14-17-9-10-23(13-18(17)15-24)12-16-5-2-1-3-6-16/h1-8,11,17-18H,9-10,12-15H2,(H,22,26)/q+1
InChIKeyVWVIMJADIWFYKL-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.30
Rot. Bonds5

About (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium

(5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium (PubChem CID 123206849) has the molecular formula C20H24FN4O+ and a molecular weight of 355.44 g/mol. Its IUPAC name is (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium.

Molecular Properties

Compound Name(5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium
PubChem CID123206849
Molecular FormulaC20H24FN4O+
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium
SMILESO=[N+](Nc1cccc(F)c1)N1CC2CCN(Cc3ccccc3)CC2C1
InChIInChI=1S/C20H24FN4O/c21-19-7-4-8-20(11-19)22-25(26)24-14-17-9-10-23(13-18(17)15-24)12-16-5-2-1-3-6-16/h1-8,11,17-18H,9-10,12-15H2,(H,22,26)/q+1
InChIKeyVWVIMJADIWFYKL-UHFFFAOYSA-N
XLogP3.30
TPSA38.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium?
The IUPAC name of (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium (CID 123206849) is (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium.
What is the SMILES notation for (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium?
The canonical SMILES for (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium is O=[N+](Nc1cccc(F)c1)N1CC2CCN(Cc3ccccc3)CC2C1.
What is the InChIKey of (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium?
The InChIKey is VWVIMJADIWFYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN4O/c21-19-7-4-8-20(11-19)22-25(26)24-14-17-9-10-23(13-18(17)15-24)12-16-5-2-1-3-6-16/h1-8,11,17-18H,9-10,12-15H2,(H,22,26)/q+1.
What are the key properties of (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium?
(5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium has a molecular weight of 355.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)-(3-fluoroanilino)-oxoazanium is sourced from PubChem (CID 123206849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).