9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

C20H16FN3O2 — CID 11314071

IUPAC9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESCc1nc2n(c1C)N=C(c1ccc(F)cc1)c1cc3c(cc1C2)OCO3
InChIInChI=1S/C20H16FN3O2/c1-11-12(2)24-19(22-11)8-14-7-17-18(26-10-25-17)9-16(14)20(23-24)13-3-5-15(21)6-4-13/h3-7,9H,8,10H2,1-2H3
InChIKeyFKUXXUNISXKPRG-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.57
Rot. Bonds1

About 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene

9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (PubChem CID 11314071) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.

Molecular Properties

Compound Name9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
PubChem CID11314071
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene
SMILESCc1nc2n(c1C)N=C(c1ccc(F)cc1)c1cc3c(cc1C2)OCO3
InChIInChI=1S/C20H16FN3O2/c1-11-12(2)24-19(22-11)8-14-7-17-18(26-10-25-17)9-16(14)20(23-24)13-3-5-15(21)6-4-13/h3-7,9H,8,10H2,1-2H3
InChIKeyFKUXXUNISXKPRG-UHFFFAOYSA-N
XLogP3.57
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The IUPAC name of 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene (CID 11314071) is 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene.
What is the SMILES notation for 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The canonical SMILES for 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is Cc1nc2n(c1C)N=C(c1ccc(F)cc1)c1cc3c(cc1C2)OCO3.
What is the InChIKey of 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
The InChIKey is FKUXXUNISXKPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-11-12(2)24-19(22-11)8-14-7-17-18(26-10-25-17)9-16(14)20(23-24)13-3-5-15(21)6-4-13/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene?
9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene has a molecular weight of 349.37 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorophenyl)-5,6-dimethyl-13,15-dioxa-4,7,8-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(17),3,5,8,10,12(16)-hexaene is sourced from PubChem (CID 11314071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).