4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C15H15ClFN3O — CID 134952577

IUPAC4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCCOC(C)n1c2cnc(Cl)c(F)c2c2cccnc21
InChIInChI=1S/C15H15ClFN3O/c1-3-7-21-9(2)20-11-8-19-14(16)13(17)12(11)10-5-4-6-18-15(10)20/h4-6,8-9H,3,7H2,1-2H3
InChIKeyFSNNLUHITOOPQV-UHFFFAOYSA-N
MW307.76 g/mol
LogP4.32
Rot. Bonds4

About 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 134952577) has the molecular formula C15H15ClFN3O and a molecular weight of 307.76 g/mol. Its IUPAC name is 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID134952577
Molecular FormulaC15H15ClFN3O
Molecular Weight307.76 g/mol
Exact Mass307.09
IUPAC Name4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCCCOC(C)n1c2cnc(Cl)c(F)c2c2cccnc21
InChIInChI=1S/C15H15ClFN3O/c1-3-7-21-9(2)20-11-8-19-14(16)13(17)12(11)10-5-4-6-18-15(10)20/h4-6,8-9H,3,7H2,1-2H3
InChIKeyFSNNLUHITOOPQV-UHFFFAOYSA-N
XLogP4.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 134952577) is 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is CCCOC(C)n1c2cnc(Cl)c(F)c2c2cccnc21.
What is the InChIKey of 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is FSNNLUHITOOPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O/c1-3-7-21-9(2)20-11-8-19-14(16)13(17)12(11)10-5-4-6-18-15(10)20/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 307.76 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-fluoro-8-(1-propoxyethyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 134952577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).