3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide

C16H17FN2O2 — CID 2284645

IUPAC3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
SMILESCc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2
InChIInChI=1S/C16H17FN2O2/c1-11-16(12-7-9-13(17)10-8-12)19(21)15-6-4-2-3-5-14(15)18(11)20/h7-10H,2-6H2,1H3
InChIKeyFJDPPTOYQQGZCG-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.13
Rot. Bonds1

About 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide

3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (PubChem CID 2284645) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
PubChem CID2284645
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide
SMILESCc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2
InChIInChI=1S/C16H17FN2O2/c1-11-16(12-7-9-13(17)10-8-12)19(21)15-6-4-2-3-5-14(15)18(11)20/h7-10H,2-6H2,1H3
InChIKeyFJDPPTOYQQGZCG-UHFFFAOYSA-N
XLogP3.13
TPSA50.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The IUPAC name of 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide (CID 2284645) is 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide.
What is the SMILES notation for 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The canonical SMILES for 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is Cc1c(-c2ccc(F)cc2)[n+](=O)c2c(n1[O-])CCCCC2.
What is the InChIKey of 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
The InChIKey is FJDPPTOYQQGZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-16(12-7-9-13(17)10-8-12)19(21)15-6-4-2-3-5-14(15)18(11)20/h7-10H,2-6H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide?
3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide has a molecular weight of 288.32 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-methyl-1-oxido-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyrazin-4-ium 4-oxide is sourced from PubChem (CID 2284645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).