9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene

C17H11ClFN3O — CID 57344517

IUPAC9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene
SMILESCc1noc2c1-c1ccnc(F)c1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H11ClFN3O/c1-9-14-12-6-7-20-17(19)15(12)16(21-8-13(14)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3
InChIKeyMPMINUFPRWGBDQ-UHFFFAOYSA-N
MW327.75 g/mol
LogP4.19
Rot. Bonds1

About 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene

9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene (PubChem CID 57344517) has the molecular formula C17H11ClFN3O and a molecular weight of 327.75 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene.

Molecular Properties

Compound Name9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene
PubChem CID57344517
Molecular FormulaC17H11ClFN3O
Molecular Weight327.75 g/mol
Exact Mass327.06
IUPAC Name9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene
SMILESCc1noc2c1-c1ccnc(F)c1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C17H11ClFN3O/c1-9-14-12-6-7-20-17(19)15(12)16(21-8-13(14)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3
InChIKeyMPMINUFPRWGBDQ-UHFFFAOYSA-N
XLogP4.19
TPSA51.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.75
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene?
The IUPAC name of 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene (CID 57344517) is 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene.
What is the SMILES notation for 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene?
The canonical SMILES for 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene is Cc1noc2c1-c1ccnc(F)c1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene?
The InChIKey is MPMINUFPRWGBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN3O/c1-9-14-12-6-7-20-17(19)15(12)16(21-8-13(14)23-22-9)10-2-4-11(18)5-3-10/h2-7H,8H2,1H3.
What are the key properties of 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene?
9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene has a molecular weight of 327.75 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-11-fluoro-3-methyl-5-oxa-4,8,12-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,8,11,13-hexaene is sourced from PubChem (CID 57344517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).