3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C20H20FN5O2 — CID 110173727

IUPAC3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C20H20FN5O2/c1-4-5-10-28-13-6-7-15(21)14(11-13)19-22-12(2)18-25-24-16-8-9-17(27-3)23-20(16)26(18)19/h6-9,11H,4-5,10H2,1-3H3
InChIKeyJISGWKBRIFXTKG-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.97
Rot. Bonds6

About 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 110173727) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID110173727
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C20H20FN5O2/c1-4-5-10-28-13-6-7-15(21)14(11-13)19-22-12(2)18-25-24-16-8-9-17(27-3)23-20(16)26(18)19/h6-9,11H,4-5,10H2,1-3H3
InChIKeyJISGWKBRIFXTKG-UHFFFAOYSA-N
XLogP3.97
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 110173727) is 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is CCCCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1.
What is the InChIKey of 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is JISGWKBRIFXTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-4-5-10-28-13-6-7-15(21)14(11-13)19-22-12(2)18-25-24-16-8-9-17(27-3)23-20(16)26(18)19/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 381.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-butoxy-2-fluorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 110173727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).