2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C21H20FN4O+ — CID 20577040

IUPAC2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(C[NH+]4CC=CC4)cc3)nc3cc(F)cc1c32
InChIInChI=1S/C21H19FN4O/c22-16-11-17-19-18(12-16)24-20(26(19)10-7-23-21(17)27)15-5-3-14(4-6-15)13-25-8-1-2-9-25/h1-6,11-12H,7-10,13H2,(H,23,27)/p+1
InChIKeyPPQYENOKLRKDRG-UHFFFAOYSA-O
MW363.42 g/mol
LogP1.54
Rot. Bonds3

About 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 20577040) has the molecular formula C21H20FN4O+ and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID20577040
Molecular FormulaC21H20FN4O+
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(C[NH+]4CC=CC4)cc3)nc3cc(F)cc1c32
InChIInChI=1S/C21H19FN4O/c22-16-11-17-19-18(12-16)24-20(26(19)10-7-23-21(17)27)15-5-3-14(4-6-15)13-25-8-1-2-9-25/h1-6,11-12H,7-10,13H2,(H,23,27)/p+1
InChIKeyPPQYENOKLRKDRG-UHFFFAOYSA-O
XLogP1.54
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 20577040) is 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(C[NH+]4CC=CC4)cc3)nc3cc(F)cc1c32.
What is the InChIKey of 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is PPQYENOKLRKDRG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19FN4O/c22-16-11-17-19-18(12-16)24-20(26(19)10-7-23-21(17)27)15-5-3-14(4-6-15)13-25-8-1-2-9-25/h1-6,11-12H,7-10,13H2,(H,23,27)/p+1.
What are the key properties of 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 363.42 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dihydro-1H-pyrrol-1-ium-1-ylmethyl)phenyl]-6-fluoro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 20577040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).