1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane

C21H26FN3O2 — CID 142455998

IUPAC1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
SMILESCNC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C=O)C1.COC
InChIInChI=1S/C19H20FN3O.C2H6O/c1-21-16-5-2-14-8-18-13(9-19(14,10-16)12-24)11-22-23(18)17-6-3-15(20)4-7-17;1-3-2/h3-4,6-8,11-12,16,21H,2,5,9-10H2,1H3;1-2H3
InChIKeyBBOJAIVYWYISNA-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.17
Rot. Bonds3

About 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane

1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane (PubChem CID 142455998) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
PubChem CID142455998
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
SMILESCNC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C=O)C1.COC
InChIInChI=1S/C19H20FN3O.C2H6O/c1-21-16-5-2-14-8-18-13(9-19(14,10-16)12-24)11-22-23(18)17-6-3-15(20)4-7-17;1-3-2/h3-4,6-8,11-12,16,21H,2,5,9-10H2,1H3;1-2H3
InChIKeyBBOJAIVYWYISNA-UHFFFAOYSA-N
XLogP3.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane?
The IUPAC name of 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane (CID 142455998) is 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane.
What is the SMILES notation for 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane?
The canonical SMILES for 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane is CNC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(C=O)C1.COC.
What is the InChIKey of 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane?
The InChIKey is BBOJAIVYWYISNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O.C2H6O/c1-21-16-5-2-14-8-18-13(9-19(14,10-16)12-24)11-22-23(18)17-6-3-15(20)4-7-17;1-3-2/h3-4,6-8,11-12,16,21H,2,5,9-10H2,1H3;1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane?
1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane has a molecular weight of 371.46 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane is sourced from PubChem (CID 142455998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).