4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

C20H16FN3O — CID 56659478

IUPAC4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESO=C1NCCc2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIInChI=1S/C20H16FN3O/c21-13-3-1-2-11(8-13)17-9-15-12(10-23-17)4-5-14-18-16(24-19(14)15)6-7-22-20(18)25/h1-3,8-10,24H,4-7H2,(H,22,25)
InChIKeyKPIOYVVFFGHOBR-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.27
Rot. Bonds1

About 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one

4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (PubChem CID 56659478) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
PubChem CID56659478
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one
SMILESO=C1NCCc2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3
InChIInChI=1S/C20H16FN3O/c21-13-3-1-2-11(8-13)17-9-15-12(10-23-17)4-5-14-18-16(24-19(14)15)6-7-22-20(18)25/h1-3,8-10,24H,4-7H2,(H,22,25)
InChIKeyKPIOYVVFFGHOBR-UHFFFAOYSA-N
XLogP3.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The IUPAC name of 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one (CID 56659478) is 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one.
What is the SMILES notation for 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The canonical SMILES for 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is O=C1NCCc2[nH]c3c(c21)CCc1cnc(-c2cccc(F)c2)cc1-3.
What is the InChIKey of 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
The InChIKey is KPIOYVVFFGHOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c21-13-3-1-2-11(8-13)17-9-15-12(10-23-17)4-5-14-18-16(24-19(14)15)6-7-22-20(18)25/h1-3,8-10,24H,4-7H2,(H,22,25).
What are the key properties of 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one?
4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one has a molecular weight of 333.37 g/mol, XLogP of 3.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaen-12-one is sourced from PubChem (CID 56659478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).